[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2-[[(3-carbamoylphenyl)methylamino]methyl]-3-hydroxybutyl] hydrogen phosphate

C23H33N7O12P2 — CID 10372208

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2-[[(3-carbamoylphenyl)methylamino]methyl]-3-hydroxybutyl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2-[[(3-carbamoylphenyl)methylamino]methyl]-3-hydroxybutyl] hydrogen phosphate (PubChem CID 10372208) has the molecular formula C23H33N7O12P2 and a molecular weight of 661.50 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2-[[(3-carbamoylphenyl)methylamino]methyl]-3-hydroxybutyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2-[[(3-carbamoylphenyl)methylamino]methyl]-3-hydroxybutyl] hydrogen phosphate
• PubChem CID: 10372208
• Molecular Formula: C23H33N7O12P2
• Molecular Weight: 661.50 g/mol
• Exact Mass: 661.17
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2-[[(3-carbamoylphenyl)methylamino]methyl]-3-hydroxybutyl] hydrogen phosphate
• SMILES: C[C@H](O)[C@H](CNCc1cccc(C(N)=O)c1)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H33N7O12P2/c1-12(31)15(7-26-6-13-3-2-4-14(5-13)21(25)34)8-39-43(35,36)42-44(37,38)40-9-16-18(32)19(33)23(41-16)30-11-29-17-20(24)27-10-28-22(17)30/h2-5,10-12,15-16,18-19,23,26,31-33H,6-9H2,1H3,(H2,25,34)(H,35,36)(H,37,38)(H2,24,27,28)/t12-,15+,16+,18+,19+,23+/m0/s1
• InChIKey: ZHHUTCOZGZLMEI-MNSQAFQWSA-N
• XLogP: -0.84
• TPSA: 296.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.50
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2-[[(3-carbamoylphenyl)methylamino]methyl]-3-hydroxybutyl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2-[[(3-carbamoylphenyl)methylamino]methyl]-3-hydroxybutyl] hydrogen phosphate (CID 10372208) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2-[[(3-carbamoylphenyl)methylamino]methyl]-3-hydroxybutyl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2-[[(3-carbamoylphenyl)methylamino]methyl]-3-hydroxybutyl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2-[[(3-carbamoylphenyl)methylamino]methyl]-3-hydroxybutyl] hydrogen phosphate is C[C@H](O)[C@H](CNCc1cccc(C(N)=O)c1)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2-[[(3-carbamoylphenyl)methylamino]methyl]-3-hydroxybutyl] hydrogen phosphate?

The InChIKey is ZHHUTCOZGZLMEI-MNSQAFQWSA-N. The full InChI is InChI=1S/C23H33N7O12P2/c1-12(31)15(7-26-6-13-3-2-4-14(5-13)21(25)34)8-39-43(35,36)42-44(37,38)40-9-16-18(32)19(33)23(41-16)30-11-29-17-20(24)27-10-28-22(17)30/h2-5,10-12,15-16,18-19,23,26,31-33H,6-9H2,1H3,(H2,25,34)(H,35,36)(H,37,38)(H2,24,27,28)/t12-,15+,16+,18+,19+,23+/m0/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2-[[(3-carbamoylphenyl)methylamino]methyl]-3-hydroxybutyl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2-[[(3-carbamoylphenyl)methylamino]methyl]-3-hydroxybutyl] hydrogen phosphate has a molecular weight of 661.50 g/mol, XLogP of -0.84, 15 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-2-[[(3-carbamoylphenyl)methylamino]methyl]-3-hydroxybutyl] hydrogen phosphate is sourced from PubChem (CID 10372208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).