6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione

C10H13N5O2S — CID 14889121

IUPAC6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione
SMILESNc1ncnc2c1[nH]c(=S)n2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C10H13N5O2S/c11-8-7-9(13-4-12-8)15(10(18)14-7)6-2-1-5(3-16)17-6/h4-6,16H,1-3H2,(H,14,18)(H2,11,12,13)/t5-,6+/m0/s1
InChIKeyVQKPOYGYLMKZBQ-NTSWFWBYSA-N
MW267.31 g/mol
LogP0.74
Rot. Bonds2

About 6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione

6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione (PubChem CID 14889121) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione.

Molecular Properties

Compound Name6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione
PubChem CID14889121
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione
SMILESNc1ncnc2c1[nH]c(=S)n2[C@H]1CC[C@@H](CO)O1
InChIInChI=1S/C10H13N5O2S/c11-8-7-9(13-4-12-8)15(10(18)14-7)6-2-1-5(3-16)17-6/h4-6,16H,1-3H2,(H,14,18)(H2,11,12,13)/t5-,6+/m0/s1
InChIKeyVQKPOYGYLMKZBQ-NTSWFWBYSA-N
XLogP0.74
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione
CID 57114714
[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
acetylene;[5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;methanol
CID 165130368
[(2R,3R,4R,5R)-2-(6-amino-8-sulfanylidene-7H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 56994260
[(2S,5R)-5-(6-amino-8-azidopurin-9-yl)oxolan-2-yl]methanol
CID 121486826
CID 90086054
CID 90086054
6-amino-9-[(3S,5S)-5-(hydroxymethyl)oxolan-3-yl]-7H-purin-8-one
CID 10824622
[(2S,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol;ethane
CID 145263983
[5-(4-amino-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methanol
CID 142559953
[(2S,5R)-5-(6-hydrazinylpurin-9-yl)oxolan-2-yl]methanol
CID 135258315
[(2S,5S)-5-(6-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 67868000
[5-[4-amino-5-(2-phenylethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methanol
CID 142559976

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione?
The IUPAC name of 6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione (CID 14889121) is 6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione.
What is the SMILES notation for 6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione?
The canonical SMILES for 6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione is Nc1ncnc2c1[nH]c(=S)n2[C@H]1CC[C@@H](CO)O1.
What is the InChIKey of 6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione?
The InChIKey is VQKPOYGYLMKZBQ-NTSWFWBYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c11-8-7-9(13-4-12-8)15(10(18)14-7)6-2-1-5(3-16)17-6/h4-6,16H,1-3H2,(H,14,18)(H2,11,12,13)/t5-,6+/m0/s1.
What are the key properties of 6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione?
6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione has a molecular weight of 267.31 g/mol, XLogP of 0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione is sourced from PubChem (CID 14889121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).