2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C20H28N12O8 — CID 161116161

IUPAC2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(nc(N)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.Nc1nc2c(nc(N)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/2C10H14N6O4/c2*11-9-14-7-6(8(19)15-9)13-10(12)16(7)5-1-3(18)4(2-17)20-5/h2*3-5,17-18H,1-2H2,(H2,12,13)(H3,11,14,15,19)/t2*3-,4+,5+/m00/s1
InChIKeyUKINQYKNCWTSCW-IBVPOFDWSA-N
MW564.52 g/mol
LogP-4.15
Rot. Bonds4

About 2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 161116161) has the molecular formula C20H28N12O8 and a molecular weight of 564.52 g/mol. Its IUPAC name is 2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID161116161
Molecular FormulaC20H28N12O8
Molecular Weight564.52 g/mol
Exact Mass564.22
IUPAC Name2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(nc(N)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.Nc1nc2c(nc(N)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/2C10H14N6O4/c2*11-9-14-7-6(8(19)15-9)13-10(12)16(7)5-1-3(18)4(2-17)20-5/h2*3-5,17-18H,1-2H2,(H2,12,13)(H3,11,14,15,19)/t2*3-,4+,5+/m00/s1
InChIKeyUKINQYKNCWTSCW-IBVPOFDWSA-N
XLogP-4.15
TPSA330.60 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.52
LogP ≤ 5-4.15
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Analyze 2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one with MolForge

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Related Compounds

2-amino-8-bromo-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135441479
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,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methoxyphenyl)-1H-purin-6-one
CID 135465643
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-(15N)azanyl-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 139025682
2-amino-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-thiophen-2-yl-1H-purin-6-one
CID 136648350
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-dione;hydrate
CID 141452836
5-amino-3-[(2R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
CID 147154349
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-phenylanilino)-1H-purin-6-one
CID 135912889
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625

Frequently Asked Questions

What is the IUPAC name of 2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 161116161) is 2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(nc(N)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.Nc1nc2c(nc(N)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of 2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is UKINQYKNCWTSCW-IBVPOFDWSA-N. The full InChI is InChI=1S/2C10H14N6O4/c2*11-9-14-7-6(8(19)15-9)13-10(12)16(7)5-1-3(18)4(2-17)20-5/h2*3-5,17-18H,1-2H2,(H2,12,13)(H3,11,14,15,19)/t2*3-,4+,5+/m00/s1.
What are the key properties of 2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 564.52 g/mol, XLogP of -4.15, 4 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diamino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 161116161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).