(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azidooxy-2-(hydroxymethyl)oxolan-3-ol

C10H12N8O4 — CID 174217937

IUPAC(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azidooxy-2-(hydroxymethyl)oxolan-3-ol
SMILES[N-]=[N+]=NO[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C10H12N8O4/c11-8-5-9(14-2-13-8)18(3-15-5)10-7(22-17-16-12)6(20)4(1-19)21-10/h2-4,6-7,10,19-20H,1H2,(H2,11,13,14)/t4-,6+,7-,10-/m1/s1
InChIKeyZSEBAIXTXBHMQP-GAWUUDPSSA-N
MW308.26 g/mol
LogP-0.73
Rot. Bonds4

About (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azidooxy-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azidooxy-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 174217937) has the molecular formula C10H12N8O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azidooxy-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azidooxy-2-(hydroxymethyl)oxolan-3-ol
PubChem CID174217937
Molecular FormulaC10H12N8O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azidooxy-2-(hydroxymethyl)oxolan-3-ol
SMILES[N-]=[N+]=NO[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C10H12N8O4/c11-8-5-9(14-2-13-8)18(3-15-5)10-7(22-17-16-12)6(20)4(1-19)21-10/h2-4,6-7,10,19-20H,1H2,(H2,11,13,14)/t4-,6+,7-,10-/m1/s1
InChIKeyZSEBAIXTXBHMQP-GAWUUDPSSA-N
XLogP-0.73
TPSA177.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(3-azidopropoxy)-2-(hydroxymethyl)oxolan-3-ol
CID 24766383
[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hypochlorite
CID 57013856
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol azide
CID 89464553
[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 133126807
[(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 71313042
[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481006
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol
CID 71209801

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azidooxy-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azidooxy-2-(hydroxymethyl)oxolan-3-ol (CID 174217937) is (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azidooxy-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azidooxy-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azidooxy-2-(hydroxymethyl)oxolan-3-ol is [N-]=[N+]=NO[C@@H]1[C@@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azidooxy-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is ZSEBAIXTXBHMQP-GAWUUDPSSA-N. The full InChI is InChI=1S/C10H12N8O4/c11-8-5-9(14-2-13-8)18(3-15-5)10-7(22-17-16-12)6(20)4(1-19)21-10/h2-4,6-7,10,19-20H,1H2,(H2,11,13,14)/t4-,6+,7-,10-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azidooxy-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azidooxy-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 308.26 g/mol, XLogP of -0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azidooxy-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 174217937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).