2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one

C12H18N6O5 — CID 137271328

IUPAC2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
SMILESCO[C@H]1[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@](CN)(CO)[C@H]1O
InChIInChI=1S/C12H18N6O5/c1-22-6-7(20)12(2-13,3-19)23-10(6)18-4-15-5-8(18)16-11(14)17-9(5)21/h4,6-7,10,19-20H,2-3,13H2,1H3,(H3,14,16,17,21)/t6-,7+,10-,12-/m1/s1
InChIKeyOHMZGPWKUZNMFK-BQIHAETKSA-N
MW326.31 g/mol
LogP-2.70
Rot. Bonds4

About 2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 137271328) has the molecular formula C12H18N6O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
PubChem CID137271328
Molecular FormulaC12H18N6O5
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Name2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
SMILESCO[C@H]1[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@](CN)(CO)[C@H]1O
InChIInChI=1S/C12H18N6O5/c1-22-6-7(20)12(2-13,3-19)23-10(6)18-4-15-5-8(18)16-11(14)17-9(5)21/h4,6-7,10,19-20H,2-3,13H2,1H3,(H3,14,16,17,21)/t6-,7+,10-,12-/m1/s1
InChIKeyOHMZGPWKUZNMFK-BQIHAETKSA-N
XLogP-2.70
TPSA174.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-2.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
2-amino-9-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137277013
2-amino-9-[(2R,3R,4R,5R)-5-(aminomethyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-(aminomethyl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;methane
CID 158589838
2-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-prop-2-ynyloxolan-2-yl]-1H-purin-6-one
CID 136630729
2-amino-9-[5-(hydroxymethyl)-3-methoxy-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 153284814
2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 135752493
2-amino-9-[(1R,3R,4R,5S)-4,5,6-trihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-1H-purin-6-one
CID 163986255
2-amino-9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxy-3,3-dimethyloxolan-2-yl]-1H-purin-6-one
CID 137282437
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137230343
2-amino-9-[3,5-difluoro-5-(hydroxymethyl)-4-methoxy-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137062315
2-amino-9-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 136608601
2-amino-9-[5-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137058076

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one (CID 137271328) is 2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one is CO[C@H]1[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@](CN)(CO)[C@H]1O.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is OHMZGPWKUZNMFK-BQIHAETKSA-N. The full InChI is InChI=1S/C12H18N6O5/c1-22-6-7(20)12(2-13,3-19)23-10(6)18-4-15-5-8(18)16-11(14)17-9(5)21/h4,6-7,10,19-20H,2-3,13H2,1H3,(H3,14,16,17,21)/t6-,7+,10-,12-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 326.31 g/mol, XLogP of -2.70, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137271328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).