(2R,3S,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol

C11H14N8O3 — CID 14769087

IUPAC(2R,3S,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol
SMILESCc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3N=[N+]=[N-])c2n1
InChIInChI=1S/C11H14N8O3/c1-4-15-9(12)7-10(16-4)19(3-14-7)11-6(17-18-13)8(21)5(2-20)22-11/h3,5-6,8,11,20-21H,2H2,1H3,(H2,12,15,16)/t5-,6+,8-,11-/m1/s1
InChIKeyJJCPRGCSYOPGCQ-WCGPTHBMSA-N
MW306.29 g/mol
LogP-0.35
Rot. Bonds3

About (2R,3S,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 14769087) has the molecular formula C11H14N8O3 and a molecular weight of 306.29 g/mol. Its IUPAC name is (2R,3S,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol
PubChem CID14769087
Molecular FormulaC11H14N8O3
Molecular Weight306.29 g/mol
Exact Mass306.12
IUPAC Name(2R,3S,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol
SMILESCc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3N=[N+]=[N-])c2n1
InChIInChI=1S/C11H14N8O3/c1-4-15-9(12)7-10(16-4)19(3-14-7)11-6(17-18-13)8(21)5(2-20)22-11/h3,5-6,8,11,20-21H,2H2,1H3,(H2,12,15,16)/t5-,6+,8-,11-/m1/s1
InChIKeyJJCPRGCSYOPGCQ-WCGPTHBMSA-N
XLogP-0.35
TPSA168.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol
CID 71209801
(2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 172852038
(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 59503907
(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 14853623
(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid
CID 21125637
2-amino-9-[(2R,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136626135
(2R,3S,4S,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-ol
CID 6482482
9-[(2R,3R,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137234538
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
(2R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57128578
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(2R,5R)-2-(6-amino-2-ethynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89259724

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol (CID 14769087) is (2R,3S,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol is Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3N=[N+]=[N-])c2n1.
What is the InChIKey of (2R,3S,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is JJCPRGCSYOPGCQ-WCGPTHBMSA-N. The full InChI is InChI=1S/C11H14N8O3/c1-4-15-9(12)7-10(16-4)19(3-14-7)11-6(17-18-13)8(21)5(2-20)22-11/h3,5-6,8,11,20-21H,2H2,1H3,(H2,12,15,16)/t5-,6+,8-,11-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 306.29 g/mol, XLogP of -0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 14769087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).