9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione

C10H12N4O4S — CID 72988405

IUPAC9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione
SMILESOCC1OC(N2C=NC3C(=S)N=CN=C32)C(O)C1O
InChIInChI=1S/C10H12N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-7,10,15-17H,1H2
InChIKeyBSWKHTXDLKGHRQ-UHFFFAOYSA-N
MW284.30 g/mol
LogP-2.09
Rot. Bonds2

About 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione

9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione (PubChem CID 72988405) has the molecular formula C10H12N4O4S and a molecular weight of 284.30 g/mol. Its IUPAC name is 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione.

Molecular Properties

Compound Name9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione
PubChem CID72988405
Molecular FormulaC10H12N4O4S
Molecular Weight284.30 g/mol
Exact Mass284.06
IUPAC Name9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione
SMILESOCC1OC(N2C=NC3C(=S)N=CN=C32)C(O)C1O
InChIInChI=1S/C10H12N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-7,10,15-17H,1H2
InChIKeyBSWKHTXDLKGHRQ-UHFFFAOYSA-N
XLogP-2.09
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.30
LogP ≤ 5-2.09
H-Bond Donors ≤ 53
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,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione;hydrate
CID 167994108
2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 91668485
disodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 73179537
disodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate
CID 175757533
(2R,3R,5S)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174094042
(2R,3R,5R)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174094040
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-5H-purin-2-yl]-2-phenylacetamide
CID 76845818
trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate
CID 73449427
(2R,3R,4S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11254204
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one
CID 156588757
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 122130232
(3R,4S,5R)-2-(4-amino-2H-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 54568488

Frequently Asked Questions

What is the IUPAC name of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione?
The IUPAC name of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione (CID 72988405) is 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione.
What is the SMILES notation for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione?
The canonical SMILES for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione is OCC1OC(N2C=NC3C(=S)N=CN=C32)C(O)C1O.
What is the InChIKey of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione?
The InChIKey is BSWKHTXDLKGHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4S/c15-1-4-6(16)7(17)10(18-4)14-3-13-5-8(14)11-2-12-9(5)19/h2-7,10,15-17H,1H2.
What are the key properties of 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione?
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione has a molecular weight of 284.30 g/mol, XLogP of -2.09, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione is sourced from PubChem (CID 72988405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).