9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-2-(methylamino)purin-6-one

C13H19N5O5 — CID 177270513

IUPAC9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-2-(methylamino)purin-6-one
SMILESCNc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OC)c2n1C
InChIInChI=1S/C13H19N5O5/c1-14-13-16-10(21)7-11(17(13)2)18(5-15-7)12-9(22-3)8(20)6(4-19)23-12/h5-6,8-9,12,19-20H,4H2,1-3H3,(H,14,16,21)/t6-,8-,9-,12-/m1/s1
InChIKeyZHPHVQTXYSNOPN-WOUKDFQISA-N
MW325.33 g/mol
LogP-1.56
Rot. Bonds4

About 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-2-(methylamino)purin-6-one

9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-2-(methylamino)purin-6-one (PubChem CID 177270513) has the molecular formula C13H19N5O5 and a molecular weight of 325.33 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-2-(methylamino)purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-2-(methylamino)purin-6-one
PubChem CID177270513
Molecular FormulaC13H19N5O5
Molecular Weight325.33 g/mol
Exact Mass325.14
IUPAC Name9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-2-(methylamino)purin-6-one
SMILESCNc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OC)c2n1C
InChIInChI=1S/C13H19N5O5/c1-14-13-16-10(21)7-11(17(13)2)18(5-15-7)12-9(22-3)8(20)6(4-19)23-12/h5-6,8-9,12,19-20H,4H2,1-3H3,(H,14,16,21)/t6-,8-,9-,12-/m1/s1
InChIKeyZHPHVQTXYSNOPN-WOUKDFQISA-N
XLogP-1.56
TPSA123.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 5-1.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one
CID 177270617
4-amino-1-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 77227669
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 155888907
9-[(2S,3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136716934
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1-methylpurine-6-thione
CID 86751120
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]acetamide
CID 177270494
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 158990241
(2R,3R,4R,5R)-5-[2-hex-1-ynyl-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 54196103
9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione
CID 4257533
N-[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 90477183
2-(dimethylamino)-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1,3-dimethyl-2H-purin-6-one
CID 177270655
4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidin-2-one
CID 57300571

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-2-(methylamino)purin-6-one?
The IUPAC name of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-2-(methylamino)purin-6-one (CID 177270513) is 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-2-(methylamino)purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-2-(methylamino)purin-6-one?
The canonical SMILES for 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-2-(methylamino)purin-6-one is CNc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OC)c2n1C.
What is the InChIKey of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-2-(methylamino)purin-6-one?
The InChIKey is ZHPHVQTXYSNOPN-WOUKDFQISA-N. The full InChI is InChI=1S/C13H19N5O5/c1-14-13-16-10(21)7-11(17(13)2)18(5-15-7)12-9(22-3)8(20)6(4-19)23-12/h5-6,8-9,12,19-20H,4H2,1-3H3,(H,14,16,21)/t6-,8-,9-,12-/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-2-(methylamino)purin-6-one?
9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-2-(methylamino)purin-6-one has a molecular weight of 325.33 g/mol, XLogP of -1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3-methyl-2-(methylamino)purin-6-one is sourced from PubChem (CID 177270513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).