2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-1H-purin-6-one

C11H13N5O4 — CID 135625284

IUPAC2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-1H-purin-6-one
SMILESC=C1C(n2cnc3c(=O)[nH]c(N)nc32)O[C@H](CO)[C@H]1O
InChIInChI=1S/C11H13N5O4/c1-4-7(18)5(2-17)20-10(4)16-3-13-6-8(16)14-11(12)15-9(6)19/h3,5,7,10,17-18H,1-2H2,(H3,12,14,15,19)/t5-,7+,10?/m1/s1
InChIKeyAPRPLJLTQGFZER-DCTVEYNDSA-N
MW279.26 g/mol
LogP-1.49
Rot. Bonds2

About 2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-1H-purin-6-one (PubChem CID 135625284) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-1H-purin-6-one
PubChem CID135625284
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Name2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-1H-purin-6-one
SMILESC=C1C(n2cnc3c(=O)[nH]c(N)nc32)O[C@H](CO)[C@H]1O
InChIInChI=1S/C11H13N5O4/c1-4-7(18)5(2-17)20-10(4)16-3-13-6-8(16)14-11(12)15-9(6)19/h3,5,7,10,17-18H,1-2H2,(H3,12,14,15,19)/t5-,7+,10?/m1/s1
InChIKeyAPRPLJLTQGFZER-DCTVEYNDSA-N
XLogP-1.49
TPSA139.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-1H-purin-6-one (CID 135625284) is 2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-1H-purin-6-one is C=C1C(n2cnc3c(=O)[nH]c(N)nc32)O[C@H](CO)[C@H]1O.
What is the InChIKey of 2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-1H-purin-6-one?
The InChIKey is APRPLJLTQGFZER-DCTVEYNDSA-N. The full InChI is InChI=1S/C11H13N5O4/c1-4-7(18)5(2-17)20-10(4)16-3-13-6-8(16)14-11(12)15-9(6)19/h3,5,7,10,17-18H,1-2H2,(H3,12,14,15,19)/t5-,7+,10?/m1/s1.
What are the key properties of 2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-1H-purin-6-one has a molecular weight of 279.26 g/mol, XLogP of -1.49, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylideneoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 135625284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).