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

C26H30N6O12P2 — CID 135496778

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

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(benzhydrylamino)-3-oxopropyl] hydrogen phosphate (PubChem CID 135496778) has the molecular formula C26H30N6O12P2 and a molecular weight of 680.50 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] [3-(benzhydrylamino)-3-oxopropyl] 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] [3-(benzhydrylamino)-3-oxopropyl] hydrogen phosphate
• PubChem CID: 135496778
• Molecular Formula: C26H30N6O12P2
• Molecular Weight: 680.50 g/mol
• Exact Mass: 680.14
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(benzhydrylamino)-3-oxopropyl] hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCC(=O)NC(c3ccccc3)c3ccccc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C26H30N6O12P2/c27-26-30-23-20(24(36)31-26)28-14-32(23)25-22(35)21(34)17(43-25)13-42-46(39,40)44-45(37,38)41-12-11-18(33)29-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,17,19,21-22,25,34-35H,11-13H2,(H,29,33)(H,37,38)(H,39,40)(H3,27,30,31,36)/t17-,21-,22-,25-/m1/s1
• InChIKey: HGBPBOAGAIMIEV-XEWJDLBKSA-N
• XLogP: 0.87
• TPSA: 270.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.50
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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] [3-(benzhydrylamino)-3-oxopropyl] 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] [3-(benzhydrylamino)-3-oxopropyl] hydrogen phosphate (CID 135496778) is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(benzhydrylamino)-3-oxopropyl] 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] [3-(benzhydrylamino)-3-oxopropyl] 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] [3-(benzhydrylamino)-3-oxopropyl] hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCC(=O)NC(c3ccccc3)c3ccccc3)[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] [3-(benzhydrylamino)-3-oxopropyl] hydrogen phosphate?

The InChIKey is HGBPBOAGAIMIEV-XEWJDLBKSA-N. The full InChI is InChI=1S/C26H30N6O12P2/c27-26-30-23-20(24(36)31-26)28-14-32(23)25-22(35)21(34)17(43-25)13-42-46(39,40)44-45(37,38)41-12-11-18(33)29-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,14,17,19,21-22,25,34-35H,11-13H2,(H,29,33)(H,37,38)(H,39,40)(H3,27,30,31,36)/t17-,21-,22-,25-/m1/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] [3-(benzhydrylamino)-3-oxopropyl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [3-(benzhydrylamino)-3-oxopropyl] hydrogen phosphate has a molecular weight of 680.50 g/mol, XLogP of 0.87, 13 rotatable bonds, 7 hydrogen bond donors, and 14 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] [3-(benzhydrylamino)-3-oxopropyl] hydrogen phosphate is sourced from PubChem (CID 135496778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).