[[(2R,3S,4R,5R)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (1,2,3,4,5-pentahydroxy-6-oxohexyl) hydrogen phosphate

C16H24N8O17P2 — CID 175676034

About [[(2R,3S,4R,5R)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (1,2,3,4,5-pentahydroxy-6-oxohexyl) hydrogen phosphate

[[(2R,3S,4R,5R)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (1,2,3,4,5-pentahydroxy-6-oxohexyl) hydrogen phosphate (PubChem CID 175676034) has the molecular formula C16H24N8O17P2 and a molecular weight of 662.35 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (1,2,3,4,5-pentahydroxy-6-oxohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (1,2,3,4,5-pentahydroxy-6-oxohexyl) hydrogen phosphate
• PubChem CID: 175676034
• Molecular Formula: C16H24N8O17P2
• Molecular Weight: 662.35 g/mol
• Exact Mass: 662.07
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (1,2,3,4,5-pentahydroxy-6-oxohexyl) hydrogen phosphate
• SMILES: [N-]=[N+]=Nc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC(O)C(O)C(O)C(O)C(O)C=O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C16H24N8O17P2/c17-15-20-11-5(12(32)21-15)19-16(22-23-18)24(11)13-9(30)7(28)4(39-13)2-38-42(34,35)41-43(36,37)40-14(33)10(31)8(29)6(27)3(26)1-25/h1,3-4,6-10,13-14,26-31,33H,2H2,(H,34,35)(H,36,37)(H3,17,20,21,32)/t3?,4-,6?,7-,8?,9-,10?,13-,14?/m1/s1
• InChIKey: MIDZPVFMAALQAS-GQKMSVBMSA-N
• XLogP: -4.53
• TPSA: 408.55 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.35
LogP ≤ 5	-4.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (1,2,3,4,5-pentahydroxy-6-oxohexyl) hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (1,2,3,4,5-pentahydroxy-6-oxohexyl) hydrogen phosphate (CID 175676034) is [[(2R,3S,4R,5R)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (1,2,3,4,5-pentahydroxy-6-oxohexyl) hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (1,2,3,4,5-pentahydroxy-6-oxohexyl) hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (1,2,3,4,5-pentahydroxy-6-oxohexyl) hydrogen phosphate is [N-]=[N+]=Nc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC(O)C(O)C(O)C(O)C(O)C=O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (1,2,3,4,5-pentahydroxy-6-oxohexyl) hydrogen phosphate?

The InChIKey is MIDZPVFMAALQAS-GQKMSVBMSA-N. The full InChI is InChI=1S/C16H24N8O17P2/c17-15-20-11-5(12(32)21-15)19-16(22-23-18)24(11)13-9(30)7(28)4(39-13)2-38-42(34,35)41-43(36,37)40-14(33)10(31)8(29)6(27)3(26)1-25/h1,3-4,6-10,13-14,26-31,33H,2H2,(H,34,35)(H,36,37)(H3,17,20,21,32)/t3?,4-,6?,7-,8?,9-,10?,13-,14?/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (1,2,3,4,5-pentahydroxy-6-oxohexyl) hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (1,2,3,4,5-pentahydroxy-6-oxohexyl) hydrogen phosphate has a molecular weight of 662.35 g/mol, XLogP of -4.53, 14 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2-amino-8-azido-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (1,2,3,4,5-pentahydroxy-6-oxohexyl) hydrogen phosphate is sourced from PubChem (CID 175676034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).