9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione

C9H10N4O3S — CID 3000449

IUPAC9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione
SMILESOC[C@@H]1OC[C@H](n2cnc3c(=S)nc[nH]c32)O1
InChIInChI=1S/C9H10N4O3S/c14-1-6-15-2-5(16-6)13-4-12-7-8(13)10-3-11-9(7)17/h3-6,14H,1-2H2,(H,10,11,17)/t5-,6-/m1/s1
InChIKeySRCINQDFKGAFOD-PHDIDXHHSA-N
MW254.27 g/mol
LogP0.35
Rot. Bonds2

About 9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione

9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione (PubChem CID 3000449) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is 9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione.

Molecular Properties

Compound Name9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione
PubChem CID3000449
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Name9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione
SMILESOC[C@@H]1OC[C@H](n2cnc3c(=S)nc[nH]c32)O1
InChIInChI=1S/C9H10N4O3S/c14-1-6-15-2-5(16-6)13-4-12-7-8(13)10-3-11-9(7)17/h3-6,14H,1-2H2,(H,10,11,17)/t5-,6-/m1/s1
InChIKeySRCINQDFKGAFOD-PHDIDXHHSA-N
XLogP0.35
TPSA85.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 14654356
9-[(2S)-oxolan-2-yl]-3H-purine-6-thione
CID 38989191
9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 95162594
9-[(1R,2R,3R,4S)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-purine-6-thione
CID 88796338
9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione
CID 4257533
[4-(6-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 21145902
9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-6-thione
CID 51404017
4-amino-1-[2-(hydroxymethyl)-1,3-dioxolan-4-yl]-5H-imidazo[4,5-c]pyridin-6-one
CID 90890538
[4-(6-amino-2-chloropurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 21145907
[(2S,4R)-4-(6-methoxypurin-9-yl)-1,3-dioxolan-2-yl]methanol
CID 10037827
[3,4-diacetyloxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 3990558
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 20765491

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione?
The IUPAC name of 9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione (CID 3000449) is 9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione.
What is the SMILES notation for 9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione?
The canonical SMILES for 9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione is OC[C@@H]1OC[C@H](n2cnc3c(=S)nc[nH]c32)O1.
What is the InChIKey of 9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione?
The InChIKey is SRCINQDFKGAFOD-PHDIDXHHSA-N. The full InChI is InChI=1S/C9H10N4O3S/c14-1-6-15-2-5(16-6)13-4-12-7-8(13)10-3-11-9(7)17/h3-6,14H,1-2H2,(H,10,11,17)/t5-,6-/m1/s1.
What are the key properties of 9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione?
9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione has a molecular weight of 254.27 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-3H-purine-6-thione is sourced from PubChem (CID 3000449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).