2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one

C16H18N6O4S — CID 135976361

IUPAC2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(nc(N)n2C2O[C@H](CSc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H18N6O4S/c17-15-20-12-9(13(25)21-15)19-16(18)22(12)14-11(24)10(23)8(26-14)6-27-7-4-2-1-3-5-7/h1-5,8,10-11,14,23-24H,6H2,(H2,18,19)(H3,17,20,21,25)/t8-,10-,11-,14?/m1/s1
InChIKeyPXTVGMNFEPZMRB-OYBGHCQBSA-N
MW390.43 g/mol
LogP-0.30
Rot. Bonds4

About 2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one

2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 135976361) has the molecular formula C16H18N6O4S and a molecular weight of 390.43 g/mol. Its IUPAC name is 2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID135976361
Molecular FormulaC16H18N6O4S
Molecular Weight390.43 g/mol
Exact Mass390.11
IUPAC Name2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(nc(N)n2C2O[C@H](CSc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H18N6O4S/c17-15-20-12-9(13(25)21-15)19-16(18)22(12)14-11(24)10(23)8(26-14)6-27-7-4-2-1-3-5-7/h1-5,8,10-11,14,23-24H,6H2,(H2,18,19)(H3,17,20,21,25)/t8-,10-,11-,14?/m1/s1
InChIKeyPXTVGMNFEPZMRB-OYBGHCQBSA-N
XLogP-0.30
TPSA165.30 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 5-0.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

9-(4-hydroxybutyl)-2-phenylsulfanyl-1H-purin-6-one
CID 135483637
Rp-8-CPT-cGMPS
CID 136218972
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(benzenesulfonyl)ethylsulfanyl]-1H-purin-6-one
CID 136065583
3-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-thiophen-2-yl-5H-imidazo[1,2-a]purin-9-one
CID 44245920
2-amino-8-[(2-bromobenzyl)thio]-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-1,9-dihydro-6H-purin-6-one (non-preferred name)
CID 135433263
8-Benzylsulfanyl-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1,9-dihydro-purin-6-one
CID 135447952
2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135665268
Rp-8-pCPT-cGMPS
CID 135529082
5-benzylsulfanyl-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
CID 46873954
2-amino-9-[(2R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135446943
2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135446944
2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135446945

Frequently Asked Questions

What is the IUPAC name of 2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one (CID 135976361) is 2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(nc(N)n2C2O[C@H](CSc3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is PXTVGMNFEPZMRB-OYBGHCQBSA-N. The full InChI is InChI=1S/C16H18N6O4S/c17-15-20-12-9(13(25)21-15)19-16(18)22(12)14-11(24)10(23)8(26-14)6-27-7-4-2-1-3-5-7/h1-5,8,10-11,14,23-24H,6H2,(H2,18,19)(H3,17,20,21,25)/t8-,10-,11-,14?/m1/s1.
What are the key properties of 2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one?
2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 390.43 g/mol, XLogP of -0.30, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135976361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).