9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one

C13H16N4O5 — CID 136644239

IUPAC9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one
SMILESCc1nc2c(ncn2C2OC(CO)[C@@H](O)[C@]23CCO3)c(=O)[nH]1
InChIInChI=1S/C13H16N4O5/c1-6-15-10-8(11(20)16-6)14-5-17(10)12-13(2-3-21-13)9(19)7(4-18)22-12/h5,7,9,12,18-19H,2-4H2,1H3,(H,15,16,20)/t7?,9-,12?,13-/m1/s1
InChIKeyRAWIDPAGCWIGQM-PHSMLQPLSA-N
MW308.29 g/mol
LogP-1.16
Rot. Bonds2

About 9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one

9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one (PubChem CID 136644239) has the molecular formula C13H16N4O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is 9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one.

Molecular Properties

Compound Name9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one
PubChem CID136644239
Molecular FormulaC13H16N4O5
Molecular Weight308.29 g/mol
Exact Mass308.11
IUPAC Name9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one
SMILESCc1nc2c(ncn2C2OC(CO)[C@@H](O)[C@]23CCO3)c(=O)[nH]1
InChIInChI=1S/C13H16N4O5/c1-6-15-10-8(11(20)16-6)14-5-17(10)12-13(2-3-21-13)9(19)7(4-18)22-12/h5,7,9,12,18-19H,2-4H2,1H3,(H,15,16,20)/t7?,9-,12?,13-/m1/s1
InChIKeyRAWIDPAGCWIGQM-PHSMLQPLSA-N
XLogP-1.16
TPSA122.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 137282430
(5R,6R,8R,9R)-6-(2-amino-6-methoxypurin-9-yl)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-9-ol
CID 67772128
2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586
2-amino-9-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137141133
CID 167637273
CID 167637273
2-amino-9-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135515414
2-amino-9-[(2R,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 141262048
1-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidine-2,4-dione
CID 67962113
9-[(1R,3R,4R,7R)-7-hydroxy-1-(hydroxymethyl)-2-oxa-5-thiabicyclo[2.2.1]heptan-3-yl]-2-methyl-1H-purin-6-one
CID 136931458
4-amino-1-[(4R,5R,6R,8R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]pyrimidin-2-one
CID 67773541
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-2-one
CID 58777236
N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 166559434

Frequently Asked Questions

What is the IUPAC name of 9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one?
The IUPAC name of 9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one (CID 136644239) is 9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one.
What is the SMILES notation for 9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one?
The canonical SMILES for 9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one is Cc1nc2c(ncn2C2OC(CO)[C@@H](O)[C@]23CCO3)c(=O)[nH]1.
What is the InChIKey of 9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one?
The InChIKey is RAWIDPAGCWIGQM-PHSMLQPLSA-N. The full InChI is InChI=1S/C13H16N4O5/c1-6-15-10-8(11(20)16-6)14-5-17(10)12-13(2-3-21-13)9(19)7(4-18)22-12/h5,7,9,12,18-19H,2-4H2,1H3,(H,15,16,20)/t7?,9-,12?,13-/m1/s1.
What are the key properties of 9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one?
9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one has a molecular weight of 308.29 g/mol, XLogP of -1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4R,5R)-5-hydroxy-6-(hydroxymethyl)-1,7-dioxaspiro[3.4]octan-8-yl]-2-methyl-1H-purin-6-one is sourced from PubChem (CID 136644239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).