9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one

C13H19N5O5 — CID 177270617

IUPAC9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one
SMILESCN(C)c1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1C
InChIInChI=1S/C13H19N5O5/c1-16(2)13-15-10(22)7-11(17(13)3)18(5-14-7)12-9(21)8(20)6(4-19)23-12/h5-6,8-9,12,19-21H,4H2,1-3H3/t6-,8-,9-,12-/m1/s1
InChIKeyCKSICSUKCTXYAC-WOUKDFQISA-N
MW325.33 g/mol
LogP-2.19
Rot. Bonds3

About 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one (PubChem CID 177270617) has the molecular formula C13H19N5O5 and a molecular weight of 325.33 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one
PubChem CID177270617
Molecular FormulaC13H19N5O5
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one
SMILESCN(C)c1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1C
InChIInChI=1S/C13H19N5O5/c1-16(2)13-15-10(22)7-11(17(13)3)18(5-14-7)12-9(21)8(20)6(4-19)23-12/h5-6,8-9,12,19-21H,4H2,1-3H3/t6-,8-,9-,12-/m1/s1
InChIKeyCKSICSUKCTXYAC-WOUKDFQISA-N
XLogP-2.19
TPSA125.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 5-2.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 177270370
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one
CID 176801419
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-2-(methylamino)purin-6-one
CID 177270513
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 158990241
9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-1H-purin-6-one
CID 135976831
2-[6-(dimethylamino)-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162889192
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-isocyanatopurin-6-one
CID 140559695
(2R,3R,4S,5R)-2-[2-(dimethylamino)-6-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70539437
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-3H-purine-2,6-dione
CID 5319815
(2R,3S,5R)-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90084187
6-(butylamino)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
CID 46876688
(2R,3R,4S,5R)-2-[7-amino-5-(dimethylamino)imidazo[4,5-b]pyridin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15086922

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one?
The IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one (CID 177270617) is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one?
The canonical SMILES for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one is CN(C)c1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1C.
What is the InChIKey of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one?
The InChIKey is CKSICSUKCTXYAC-WOUKDFQISA-N. The full InChI is InChI=1S/C13H19N5O5/c1-16(2)13-15-10(22)7-11(17(13)3)18(5-14-7)12-9(21)8(20)6(4-19)23-12/h5-6,8-9,12,19-21H,4H2,1-3H3/t6-,8-,9-,12-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one?
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one has a molecular weight of 325.33 g/mol, XLogP of -2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one is sourced from PubChem (CID 177270617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).