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

C12H19N5O5 — CID 175490734

IUPAC2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one
SMILESCC1(N)N=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC2(C)C(=O)N1
InChIInChI=1S/C12H19N5O5/c1-11-9(15-12(2,13)16-10(11)21)17(4-14-11)8-7(20)6(19)5(3-18)22-8/h4-8,18-20H,3,13H2,1-2H3,(H,16,21)/t5-,6-,7-,8-,11?,12?/m1/s1
InChIKeyIDLZYIQMYKXYRW-MWYUYAJZSA-N
MW313.31 g/mol
LogP-3.31
Rot. Bonds2

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

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one (PubChem CID 175490734) has the molecular formula C12H19N5O5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one
PubChem CID175490734
Molecular FormulaC12H19N5O5
Molecular Weight313.31 g/mol
Exact Mass313.14
IUPAC Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one
SMILESCC1(N)N=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC2(C)C(=O)N1
InChIInChI=1S/C12H19N5O5/c1-11-9(15-12(2,13)16-10(11)21)17(4-14-11)8-7(20)6(19)5(3-18)22-8/h4-8,18-20H,3,13H2,1-2H3,(H,16,21)/t5-,6-,7-,8-,11?,12?/m1/s1
InChIKeyIDLZYIQMYKXYRW-MWYUYAJZSA-N
XLogP-3.31
TPSA153.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-3.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-[2-amino-2-(carboxymethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-5-yl]acetic acid
CID 175433870
2,5-diamino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 56986147
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-2,5-dimethylpurin-9-yl)oxolane-3,4-diol
CID 174642180
(2R,3R,4S,5R)-2-(5,6-diamino-2H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67350682
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1,8-dihydropurin-6-one
CID 66587063
2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 91668485
2-methoxyethyl 6-amino-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1H-pyrimidine-6-carboxylate
CID 152770020
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dimethyl-3,8-dihydro-1H-purin-6-one
CID 66658874
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one
CID 22214815
2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-1,2,4-triazol-3-one
CID 135813144
acetic acid;2-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 23617674
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 159440392

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one (CID 175490734) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one is CC1(N)N=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC2(C)C(=O)N1.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one?
The InChIKey is IDLZYIQMYKXYRW-MWYUYAJZSA-N. The full InChI is InChI=1S/C12H19N5O5/c1-11-9(15-12(2,13)16-10(11)21)17(4-14-11)8-7(20)6(19)5(3-18)22-8/h4-8,18-20H,3,13H2,1-2H3,(H,16,21)/t5-,6-,7-,8-,11?,12?/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one?
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one has a molecular weight of 313.31 g/mol, XLogP of -3.31, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,5-dimethyl-1H-purin-6-one is sourced from PubChem (CID 175490734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).