3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one

C15H19N5O5 — CID 176801419

IUPAC3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one
SMILESCc1nc2n(C)c3c(ncn3[C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=O)n2c1C
InChIInChI=1S/C15H19N5O5/c1-6-7(2)20-13(24)9-12(18(3)15(20)17-6)19(5-16-9)14-11(23)10(22)8(4-21)25-14/h5,8,10-11,14,21-23H,4H2,1-3H3/t8-,10?,11+,14-/m1/s1
InChIKeyHOEIPINIBKBXTJ-PODXTCKDSA-N
MW349.35 g/mol
LogP-1.39
Rot. Bonds2

About 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one

3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one (PubChem CID 176801419) has the molecular formula C15H19N5O5 and a molecular weight of 349.35 g/mol. Its IUPAC name is 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one.

Molecular Properties

Compound Name3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one
PubChem CID176801419
Molecular FormulaC15H19N5O5
Molecular Weight349.35 g/mol
Exact Mass349.14
IUPAC Name3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one
SMILESCc1nc2n(C)c3c(ncn3[C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=O)n2c1C
InChIInChI=1S/C15H19N5O5/c1-6-7(2)20-13(24)9-12(18(3)15(20)17-6)19(5-16-9)14-11(23)10(22)8(4-21)25-14/h5,8,10-11,14,21-23H,4H2,1-3H3/t8-,10?,11+,14-/m1/s1
InChIKeyHOEIPINIBKBXTJ-PODXTCKDSA-N
XLogP-1.39
TPSA127.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 5-1.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]butanoic acid
CID 90658812
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-3-methylpurin-6-one
CID 177270617
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 158990241
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-3H-purine-2,6-dione
CID 5319815
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 146349673
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 11438862
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,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-phosphorosooxypurin-6-one
CID 57095844
(2R,3R,4S,5R)-2-[2-(dimethylamino)-6-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70539437
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
CID 59801633
1-butyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 102152335
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylimidazo[4,5-e][1,2,4]triazin-6-one
CID 102168841

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one?
The IUPAC name of 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one (CID 176801419) is 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one.
What is the SMILES notation for 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one?
The canonical SMILES for 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one is Cc1nc2n(C)c3c(ncn3[C@@H]3O[C@H](CO)C(O)[C@@H]3O)c(=O)n2c1C.
What is the InChIKey of 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one?
The InChIKey is HOEIPINIBKBXTJ-PODXTCKDSA-N. The full InChI is InChI=1S/C15H19N5O5/c1-6-7(2)20-13(24)9-12(18(3)15(20)17-6)19(5-16-9)14-11(23)10(22)8(4-21)25-14/h5,8,10-11,14,21-23H,4H2,1-3H3/t8-,10?,11+,14-/m1/s1.
What are the key properties of 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one?
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one has a molecular weight of 349.35 g/mol, XLogP of -1.39, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6,7-trimethylimidazo[1,2-a]purin-9-one is sourced from PubChem (CID 176801419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).