9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one

C10H12N4O5S — CID 135623714

IUPAC9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
SMILESO=c1[nH]cnc2c1[nH]c(=S)n2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H12N4O5S/c15-1-3-5(16)6(17)9(19-3)14-7-4(13-10(14)20)8(18)12-2-11-7/h2-3,5-6,9,15-17H,1H2,(H,13,20)(H,11,12,18)/t3-,5-,6-,9?/m0/s1
InChIKeyNSOSGFJJXFKRDG-DSKATIKOSA-N
MW300.30 g/mol
LogP-1.61
Rot. Bonds2

About 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one

9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one (PubChem CID 135623714) has the molecular formula C10H12N4O5S and a molecular weight of 300.30 g/mol. Its IUPAC name is 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
PubChem CID135623714
Molecular FormulaC10H12N4O5S
Molecular Weight300.30 g/mol
Exact Mass300.05
IUPAC Name9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
SMILESO=c1[nH]cnc2c1[nH]c(=S)n2C1O[C@@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H12N4O5S/c15-1-3-5(16)6(17)9(19-3)14-7-4(13-10(14)20)8(18)12-2-11-7/h2-3,5-6,9,15-17H,1H2,(H,13,20)(H,11,12,18)/t3-,5-,6-,9?/m0/s1
InChIKeyNSOSGFJJXFKRDG-DSKATIKOSA-N
XLogP-1.61
TPSA136.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 5-1.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 135959543
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 135452695
2-amino-9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 171702769
8-amino-9-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 162785253
8-bromo-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136847037
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
5-bromo-7-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 136766506
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-hydrazinyl-1H-purin-6-one
CID 135488830
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179
9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(methylamino)-1H-purin-6-one
CID 137161134

Frequently Asked Questions

What is the IUPAC name of 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one?
The IUPAC name of 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one (CID 135623714) is 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one.
What is the SMILES notation for 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one?
The canonical SMILES for 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one is O=c1[nH]cnc2c1[nH]c(=S)n2C1O[C@@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one?
The InChIKey is NSOSGFJJXFKRDG-DSKATIKOSA-N. The full InChI is InChI=1S/C10H12N4O5S/c15-1-3-5(16)6(17)9(19-3)14-7-4(13-10(14)20)8(18)12-2-11-7/h2-3,5-6,9,15-17H,1H2,(H,13,20)(H,11,12,18)/t3-,5-,6-,9?/m0/s1.
What are the key properties of 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one?
9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one has a molecular weight of 300.30 g/mol, XLogP of -1.61, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one is sourced from PubChem (CID 135623714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).