2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one

C14H15N5O4S — CID 136648350

IUPAC2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one
SMILESNc1nc2c(nc(-c3cccs3)n2C2CC(O)C(CO)O2)c(=O)[nH]1
InChIInChI=1S/C14H15N5O4S/c15-14-17-12-10(13(22)18-14)16-11(8-2-1-3-24-8)19(12)9-4-6(21)7(5-20)23-9/h1-3,6-7,9,20-21H,4-5H2,(H3,15,17,18,22)
InChIKeyXEUPVQOWUJOWJT-UHFFFAOYSA-N
MW349.37 g/mol
LogP0.07
Rot. Bonds3

About 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one

2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one (PubChem CID 136648350) has the molecular formula C14H15N5O4S and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one
PubChem CID136648350
Molecular FormulaC14H15N5O4S
Molecular Weight349.37 g/mol
Exact Mass349.08
IUPAC Name2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one
SMILESNc1nc2c(nc(-c3cccs3)n2C2CC(O)C(CO)O2)c(=O)[nH]1
InChIInChI=1S/C14H15N5O4S/c15-14-17-12-10(13(22)18-14)16-11(8-2-1-3-24-8)19(12)9-4-6(21)7(5-20)23-9/h1-3,6-7,9,20-21H,4-5H2,(H3,15,17,18,22)
InChIKeyXEUPVQOWUJOWJT-UHFFFAOYSA-N
XLogP0.07
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 161116161
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methoxyphenyl)-1H-purin-6-one
CID 135465643
2-(15N)azanyl-8-bromo-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135545390
2-amino-8-ethenyl-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137119060
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one
CID 135912889
2-(15N)azanyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 139025682
2-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 135433642
2-amino-9-[(2R,4R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 163296296
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;hydrate
CID 141452836
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(phenanthren-2-ylamino)-1H-purin-6-one
CID 135625296
2-amino-8-(9H-fluoren-2-ylamino)-9-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135912888
2-amino-6-bromo-7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 136672815

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one?
The IUPAC name of 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one (CID 136648350) is 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one is Nc1nc2c(nc(-c3cccs3)n2C2CC(O)C(CO)O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one?
The InChIKey is XEUPVQOWUJOWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4S/c15-14-17-12-10(13(22)18-14)16-11(8-2-1-3-24-8)19(12)9-4-6(21)7(5-20)23-9/h1-3,6-7,9,20-21H,4-5H2,(H3,15,17,18,22).
What are the key properties of 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one?
2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one has a molecular weight of 349.37 g/mol, XLogP of 0.07, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one is sourced from PubChem (CID 136648350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).