1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine (CHEBI:43060)

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CHEBI:43060 - 1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine

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ChEBI Name	1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine

ChEBI ID	CHEBI:43060

Definition	A pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-hydroxyethoxy)methyl group and a phenylsulfanyl group, respectively.

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

Supplier Information	ZINC000006143164

Download	Molfile XML SDF

more structures >>

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37 38 0 0 0 0 999 V2000

0.2090 -0.5770 -0.7020 N 0 0 0 0 0 0 0 0 0 0 0 0

0.9910 -1.3560 -1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0

0.5160 -2.3410 -2.0040 O 0 0 0 0 0 0 0 0 0 0 0 0

2.2890 -1.0600 -1.6640 N 0 0 0 0 0 0 0 0 0 0 0 0

2.8360 0.0290 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0

4.0140 0.2900 -1.2690 O 0 0 0 0 0 0 0 0 0 0 0 0

2.0460 0.8550 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0

0.7270 0.5410 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0

2.6390 2.0750 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.2010 -0.9230 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.0160 -0.0510 -1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0

-2.1780 -0.6750 -2.5720 C 0 0 0 0 0 0 0 0 0 0 0 0

-3.0460 0.2110 -3.4670 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.4130 1.4810 -3.6350 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.2970 1.5600 0.9140 S 0 0 0 0 0 0 0 0 0 0 0 0

-0.5280 0.4900 2.2950 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.4120 0.8420 3.3080 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.5910 0.0020 4.3890 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.8920 -1.1880 4.4640 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.0110 -1.5420 3.4580 C 0 0 0 0 0 0 0 0 0 0 0 0

0.1670 -0.7090 2.3710 C 0 0 0 0 0 0 0 0 0 0 0 0

2.8350 -1.6340 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.9910 2.0080 -4.2040 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.9580 1.7720 3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.2780 0.2750 5.1770 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.0330 -1.8440 5.3110 H 0 0 0 0 0 0 0 0 0 0 0 0

0.5330 -2.4720 3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0

0.8540 -0.9860 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0

3.6940 2.1540 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0

2.1110 2.9650 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0

2.5430 1.9890 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.3670 -1.9550 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.4620 -0.8150 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.2010 -0.8140 -3.0350 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.6600 -1.6440 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.1700 -0.2650 -4.4400 H 0 0 0 0 0 0 0 0 0 0 0 0

-4.0220 0.3500 -3.0030 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 1 0 0 0 0

1 8 1 0 0 0 0

1 10 1 0 0 0 0

2 3 2 0 0 0 0

2 4 1 0 0 0 0

4 5 1 0 0 0 0

4 22 1 0 0 0 0

5 6 2 0 0 0 0

5 7 1 0 0 0 0

7 8 2 0 0 0 0

7 9 1 0 0 0 0

8 15 1 0 0 0 0

9 29 1 0 0 0 0

9 30 1 0 0 0 0

9 31 1 0 0 0 0

10 11 1 0 0 0 0

10 32 1 0 0 0 0

10 33 1 0 0 0 0

11 12 1 0 0 0 0

12 13 1 0 0 0 0

12 34 1 0 0 0 0

12 35 1 0 0 0 0

13 14 1 0 0 0 0

13 36 1 0 0 0 0

13 37 1 0 0 0 0

14 23 1 0 0 0 0

15 16 1 0 0 0 0

16 17 4 0 0 0 0

16 21 4 0 0 0 0

17 18 4 0 0 0 0

17 24 1 0 0 0 0

18 19 4 0 0 0 0

18 25 1 0 0 0 0

19 20 4 0 0 0 0

19 26 1 0 0 0 0

20 21 4 0 0 0 0

20 27 1 0 0 0 0

21 28 1 0 0 0 0

M END): 15 ms

reading 37 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

37 atoms created

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

Script completed

Jmol script terminated

Molfile expand

Formula

C14H16N2O4S

Net Charge

Average Mass

308.35300

Monoisotopic Mass

308.08308

InChI

InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)

InChIKey

HDMHBHNRWDNNCD-UHFFFAOYSA-N

SMILES

Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O

Roles Classification
Biological Role(s):	HIV-1 reverse transcriptase inhibitor An entity which inhibits the activity of HIV-1 reverse transcriptase. antiviral drug A substance used in the prophylaxis or therapy of virus diseases.

Application(s):	antiviral drug A substance used in the prophylaxis or therapy of virus diseases.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine (CHEBI:43060) has functional parent thymine (CHEBI:17821) 1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine (CHEBI:43060) has role antiviral drug (CHEBI:36044) 1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine (CHEBI:43060) has role HIV-1 reverse transcriptase inhibitor (CHEBI:53756) 1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine (CHEBI:43060) is a aryl sulfide (CHEBI:35683) 1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine (CHEBI:43060) is a primary alcohol (CHEBI:15734) 1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine (CHEBI:43060) is a pyrimidone (CHEBI:38337)

IUPAC Name

1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)pyrimidine-2,4(1H,3H)-dione

Synonyms	Sources
1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE	PDBeChem
1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine	ChEBI
1-[(2-hydroxyethoxy)methyl]-6-phenylthiothymine	ChEBI
6-Hept	ChemIDplus
HEPT	ChEBI
HMPTT	ChemIDplus

Manual Xref	Database
HEF	PDBeChem
View more database links

Registry Numbers	Types	Sources
123027-56-5	CAS Registry Number	ChemIDplus
4271052	Reaxys Registry Number	Reaxys

Citations

Last Modified

02 August 2011

CHEBI:43060 - 1-[(2-hydroxyethoxy)methyl]-6-(phenylsulfanyl)thymine

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