6-benzyl-1-(benzyloxymethyl)-5-isopropyluracil (CHEBI:45910)

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CHEBI:45910 - 6-benzyl-1-(benzyloxymethyl)-5-isopropyluracil

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ChEBI Name	6-benzyl-1-(benzyloxymethyl)-5-isopropyluracil

ChEBI ID	CHEBI:45910

Definition	A pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by benzyloxymethyl, isopropyl, and benzyl groups, respectively.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information	ChemicalBook:CB91178266, ChemicalBook:CB1139255, eMolecules:1012302, ZINC000003079337

Download	Molfile XML SDF

more structures >>

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51 53 0 0 0 0 999 V2000

1.9740 0.9240 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0

2.0640 1.0480 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0

3.0440 0.3640 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0

3.9360 -0.4440 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0

3.8470 -0.5670 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0

2.8690 0.1200 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.3320 0.8150 1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.3150 0.9220 0.7490 N 0 0 0 0 0 0 0 0 0 0 0 0

-2.4230 0.1620 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.2840 0.2730 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.5920 -0.7170 1.8280 N 0 0 0 0 0 0 0 0 0 0 0 0

-1.6450 -0.8550 2.7780 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.7970 -1.6510 3.6870 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.4760 -0.0580 2.7130 C 0 0 0 0 0 0 0 0 0 0 0 0

0.9050 1.6700 1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0

0.5950 -0.1900 3.7640 C 0 0 1 0 0 0 0 0 0 0 0 0

0.0160 0.1750 5.1320 C 0 0 0 0 0 0 0 0 0 0 0 0

1.1050 -1.6320 3.7950 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.1590 1.8710 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.4990 1.2260 -1.4470 O 0 0 0 0 0 0 0 0 0 0 0 0

-1.5190 0.6520 -2.2660 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.8860 -0.0450 -3.4420 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.5360 -1.3790 -3.3460 C 0 0 0 0 0 0 0 0 0 0 0 0

0.0440 -2.0200 -4.4250 C 0 0 0 0 0 0 0 0 0 0 0 0

0.2740 -1.3270 -5.5990 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.0770 0.0060 -5.6940 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.6610 0.6450 -4.6170 C 0 0 0 0 0 0 0 0 0 0 0 0

1.3670 1.6790 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0

3.1140 0.4600 -2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0

4.7010 -0.9790 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0

4.5430 -1.1990 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0

2.7990 0.0240 2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.3970 -1.2560 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0

0.6680 2.5960 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0

1.2630 1.9030 2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0

1.4200 0.4810 3.5280 H 0 0 0 0 0 0 0 0 0 0 0 0

0.7920 0.0800 5.8930 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.3460 1.2030 5.1100 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.8080 -0.4960 5.3690 H 0 0 0 0 0 0 0 0 0 0 0 0

0.2800 -2.3040 4.0320 H 0 0 0 0 0 0 0 0 0 0 0 0

1.5180 -1.8920 2.8210 H 0 0 0 0 0 0 0 0 0 0 0 0

1.8810 -1.7270 4.5550 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.1410 2.2170 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.5640 2.7210 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.0930 -0.0660 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.1830 1.4400 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.7150 -1.9200 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0

0.3190 -3.0620 -4.3500 H 0 0 0 0 0 0 0 0 0 0 0 0

0.7280 -1.8270 -6.4410 H 0 0 0 0 0 0 0 0 0 0 0 0

0.1020 0.5470 -6.6110 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.9360 1.6870 -4.6920 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 4 0 0 0 0

1 6 4 0 0 0 0

1 15 1 0 0 0 0

2 3 4 0 0 0 0

2 28 1 0 0 0 0

3 4 4 0 0 0 0

3 29 1 0 0 0 0

4 5 4 0 0 0 0

4 30 1 0 0 0 0

5 6 4 0 0 0 0

5 31 1 0 0 0 0

6 32 1 0 0 0 0

7 8 1 0 0 0 0

7 14 2 0 0 0 0

7 15 1 0 0 0 0

8 9 1 0 0 0 0

8 19 1 0 0 0 0

9 10 2 0 0 0 0

9 11 1 0 0 0 0

11 12 1 0 0 0 0

11 33 1 0 0 0 0

12 13 2 0 0 0 0

12 14 1 0 0 0 0

14 16 1 0 0 0 0

15 34 1 0 0 0 0

15 35 1 0 0 0 0

16 17 1 0 0 0 0

16 18 1 0 0 0 0

16 36 1 0 0 0 0

17 37 1 0 0 0 0

17 38 1 0 0 0 0

17 39 1 0 0 0 0

18 40 1 0 0 0 0

18 41 1 0 0 0 0

18 42 1 0 0 0 0

19 20 1 0 0 0 0

19 43 1 0 0 0 0

19 44 1 0 0 0 0

20 21 1 0 0 0 0

21 22 1 0 0 0 0

21 45 1 0 0 0 0

21 46 1 0 0 0 0

22 23 4 0 0 0 0

22 27 4 0 0 0 0

23 24 4 0 0 0 0

23 47 1 0 0 0 0

24 25 4 0 0 0 0

24 48 1 0 0 0 0

25 26 4 0 0 0 0

25 49 1 0 0 0 0

26 27 4 0 0 0 0

26 50 1 0 0 0 0

27 51 1 0 0 0 0

M END): 16 ms

reading 51 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

51 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Formula

C22H24N2O3

Net Charge

Average Mass

364.43760

Monoisotopic Mass

364.17869

InChI

InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)

InChIKey

KSAAUHMSLCPIEX-UHFFFAOYSA-N

SMILES

CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O

ChEBI Ontology
Outgoing	6-benzyl-1-(benzyloxymethyl)-5-isopropyluracil (CHEBI:45910) has functional parent uracil (CHEBI:17568) 6-benzyl-1-(benzyloxymethyl)-5-isopropyluracil (CHEBI:45910) is a pyrimidone (CHEBI:38337)

IUPAC Name

6-benzyl-1-[(benzyloxy)methyl]-5-(propan-2-yl)pyrimidine-2,4(1H,3H)-dione

Synonyms	Sources
5-(1-methylethyl)-1-[(phenylmethoxy)methyl]-6-(phenylmethyl)-2,4(1H,3H)-pyrimidinedione	ChEBI
6-benzyl-1-[(benzyloxy)methyl]-5-(1-methylethyl)uracil	ChEBI
6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL	PDBeChem
TNK-651	ChemIDplus
TNK651	ChemIDplus

Manual Xref	Database
TNK	PDBeChem
View more database links

Registry Numbers	Types	Sources
175739-42-1	CAS Registry Number	ChemIDplus
7496442	Reaxys Registry Number	Reaxys

Last Modified

01 August 2011

CHEBI:45910 - 6-benzyl-1-(benzyloxymethyl)-5-isopropyluracil

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