[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxan-2-yl] hydrogen phosphate

C23H29N9O15P2 — CID 135860649

About [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxan-2-yl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxan-2-yl] hydrogen phosphate (PubChem CID 135860649) has the molecular formula C23H29N9O15P2 and a molecular weight of 733.48 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxan-2-yl] hydrogen phosphate
• PubChem CID: 135860649
• Molecular Formula: C23H29N9O15P2
• Molecular Weight: 733.48 g/mol
• Exact Mass: 733.13
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxan-2-yl] hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H](Cn4cc(-c5cccnc5)nn4)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C23H29N9O15P2/c24-23-27-19-13(20(38)28-23)26-8-32(19)21-17(36)15(34)12(44-21)7-43-48(39,40)47-49(41,42)46-22-18(37)16(35)14(33)11(45-22)6-31-5-10(29-30-31)9-2-1-3-25-4-9/h1-5,8,11-12,14-18,21-22,33-37H,6-7H2,(H,39,40)(H,41,42)(H3,24,27,28,38)/t11-,12+,14+,15+,16+,17+,18-,21+,22+/m0/s1
• InChIKey: CIACOQKPJLYWBJ-HDWXPRTDSA-N
• XLogP: -3.27
• TPSA: 355.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.48
LogP ≤ 5	-3.27
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxan-2-yl] hydrogen phosphate (CID 135860649) is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxan-2-yl] hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H](Cn4cc(-c5cccnc5)nn4)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxan-2-yl] hydrogen phosphate?

The InChIKey is CIACOQKPJLYWBJ-HDWXPRTDSA-N. The full InChI is InChI=1S/C23H29N9O15P2/c24-23-27-19-13(20(38)28-23)26-8-32(19)21-17(36)15(34)12(44-21)7-43-48(39,40)47-49(41,42)46-22-18(37)16(35)14(33)11(45-22)6-31-5-10(29-30-31)9-2-1-3-25-4-9/h1-5,8,11-12,14-18,21-22,33-37H,6-7H2,(H,39,40)(H,41,42)(H3,24,27,28,38)/t11-,12+,14+,15+,16+,17+,18-,21+,22+/m0/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxan-2-yl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxan-2-yl] hydrogen phosphate has a molecular weight of 733.48 g/mol, XLogP of -3.27, 11 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-[(4-pyridin-3-yltriazol-1-yl)methyl]oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 135860649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).