2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one

C10H14N6O5 — CID 71304070

IUPAC2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
SMILESNC1=NC(=O)C2N=C(N)N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1
InChIInChI=1S/C10H14N6O5/c11-9-14-6-3(7(20)15-9)13-10(12)16(6)8-5(19)4(18)2(1-17)21-8/h2-5,8,17-19H,1H2,(H2,12,13)(H2,11,15,20)/t2-,3?,4-,5-,8-/m1/s1
InChIKeyQDJSOIZTQDOZNZ-ABEFGGPWSA-N
MW298.26 g/mol
LogP-4.32
Rot. Bonds2

About 2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one

2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one (PubChem CID 71304070) has the molecular formula C10H14N6O5 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one.

Molecular Properties

Compound Name2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
PubChem CID71304070
Molecular FormulaC10H14N6O5
Molecular Weight298.26 g/mol
Exact Mass298.10
IUPAC Name2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
SMILESNC1=NC(=O)C2N=C(N)N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1
InChIInChI=1S/C10H14N6O5/c11-9-14-6-3(7(20)15-9)13-10(12)16(6)8-5(19)4(18)2(1-17)21-8/h2-5,8,17-19H,1H2,(H2,12,13)(H2,11,15,20)/t2-,3?,4-,5-,8-/m1/s1
InChIKeyQDJSOIZTQDOZNZ-ABEFGGPWSA-N
XLogP-4.32
TPSA179.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 5-4.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 91668485
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrolidine-2,5-dione
CID 175151629
2-amino-8-(4-aminophenyl)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 71650468
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione;hydrate
CID 167994108
2,5-diamino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 56986147
(2R,3R,4S,5R)-2-(5-aminoimidazol-1-yl)-5-(hydroxymethyl)(313C)oxolane-3,4-diol
CID 11401650
4,6-diamino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 176652801
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one
CID 162167240
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazolidin-2-one
CID 46876305
4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 1805
(2R,3R,5S)-2-(4-amino-2-methylidene-1,3,5-triazin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174094042
4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 158812612

Frequently Asked Questions

What is the IUPAC name of 2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one?
The IUPAC name of 2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one (CID 71304070) is 2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one.
What is the SMILES notation for 2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one?
The canonical SMILES for 2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one is NC1=NC(=O)C2N=C(N)N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2=N1.
What is the InChIKey of 2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one?
The InChIKey is QDJSOIZTQDOZNZ-ABEFGGPWSA-N. The full InChI is InChI=1S/C10H14N6O5/c11-9-14-6-3(7(20)15-9)13-10(12)16(6)8-5(19)4(18)2(1-17)21-8/h2-5,8,17-19H,1H2,(H2,12,13)(H2,11,15,20)/t2-,3?,4-,5-,8-/m1/s1.
What are the key properties of 2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one?
2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one has a molecular weight of 298.26 g/mol, XLogP of -4.32, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one is sourced from PubChem (CID 71304070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).