(2R,3S,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol

C12H18N6O5 — CID 53231132

IUPAC(2R,3S,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESCONc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C12H18N6O5/c1-12(21)5(3-19)23-10(7(12)20)18-4-14-6-8(17-22-2)15-11(13)16-9(6)18/h4-5,7,10,19-21H,3H2,1-2H3,(H3,13,15,16,17)/t5-,7+,10-,12-/m1/s1
InChIKeyFYCGNWNOCRJLDR-OEBFKYMWSA-N
MW326.31 g/mol
LogP-1.62
Rot. Bonds4

About (2R,3S,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol

(2R,3S,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 53231132) has the molecular formula C12H18N6O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID53231132
Molecular FormulaC12H18N6O5
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Name(2R,3S,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESCONc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@](C)(O)[C@H]1O
InChIInChI=1S/C12H18N6O5/c1-12(21)5(3-19)23-10(7(12)20)18-4-14-6-8(17-22-2)15-11(13)16-9(6)18/h4-5,7,10,19-21H,3H2,1-2H3,(H3,13,15,16,17)/t5-,7+,10-,12-/m1/s1
InChIKeyFYCGNWNOCRJLDR-OEBFKYMWSA-N
XLogP-1.62
TPSA160.80 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.31
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 3009858
(1R,2S,3R,5R)-3-[2-amino-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10924939
(2R,3R,4S,5R)-2-(2-amino-6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 24763775
(2R,3S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 58455338
(2R,3S,4R,5R)-5-[6-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 24905916
(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol
CID 167334641
(2R,3R,4S,5R)-2-[2-amino-6-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11702106
(2R,3S,4R)-2-(hydroxymethyl)-3-methyl-5-[6-[(2Z)-2-(1-pyridin-3-ylethylidene)hydrazinyl]purin-9-yl]oxolane-3,4-diol
CID 89306841
(2R,3R,4R,5S)-2-(6-amino-2-chloropurin-9-yl)-4,5-bis(hydroxymethyl)-4-methyloxolan-3-ol
CID 140564650
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166711753
(3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876589

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 53231132) is (2R,3S,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol is CONc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@](C)(O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is FYCGNWNOCRJLDR-OEBFKYMWSA-N. The full InChI is InChI=1S/C12H18N6O5/c1-12(21)5(3-19)23-10(7(12)20)18-4-14-6-8(17-22-2)15-11(13)16-9(6)18/h4-5,7,10,19-21H,3H2,1-2H3,(H3,13,15,16,17)/t5-,7+,10-,12-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol?
(2R,3S,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 326.31 g/mol, XLogP of -1.62, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-[2-amino-6-(methoxyamino)purin-9-yl]-2-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 53231132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).