[(2S,3S,4R,5R)-2-[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-amino-5-[(2-azidophenyl)methoxycarbonylamino]pentanoate

C32H41N13O16P2 — CID 156628285

About [(2S,3S,4R,5R)-2-[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-amino-5-[(2-azidophenyl)methoxycarbonylamino]pentanoate

[(2S,3S,4R,5R)-2-[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-amino-5-[(2-azidophenyl)methoxycarbonylamino]pentanoate (PubChem CID 156628285) has the molecular formula C32H41N13O16P2 and a molecular weight of 925.70 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-amino-5-[(2-azidophenyl)methoxycarbonylamino]pentanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-2-[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-amino-5-[(2-azidophenyl)methoxycarbonylamino]pentanoate
• PubChem CID: 156628285
• Molecular Formula: C32H41N13O16P2
• Molecular Weight: 925.70 g/mol
• Exact Mass: 925.23
• IUPAC Name: [(2S,3S,4R,5R)-2-[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-amino-5-[(2-azidophenyl)methoxycarbonylamino]pentanoate
• SMILES: [N-]=[N+]=Nc1ccccc1COC(=O)NCCC[C@@H](N)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@H]1COP(=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@H]1COP(=O)(O)O
• InChI: InChI=1S/C32H41N13O16P2/c33-17(5-3-8-37-32(49)55-11-16-4-1-2-6-18(16)42-43-36)30(47)60-26-21(59-29(25(26)46)45-15-40-24-27(35)38-14-39-28(24)45)13-57-63(53,54)61-19-10-23(44-9-7-22(34)41-31(44)48)58-20(19)12-56-62(50,51)52/h1-2,4,6-7,9,14-15,17,19-21,23,25-26,29,46H,3,5,8,10-13,33H2,(H,37,49)(H,53,54)(H2,34,41,48)(H2,35,38,39)(H2,50,51,52)/t17-,19+,20+,21+,23-,25-,26-,29-/m1/s1
• InChIKey: QOWMGCDLIJDTPT-PWFWDNJLSA-N
• XLogP: 0.29
• TPSA: 431.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.70
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-amino-5-[(2-azidophenyl)methoxycarbonylamino]pentanoate?

The IUPAC name of [(2S,3S,4R,5R)-2-[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-amino-5-[(2-azidophenyl)methoxycarbonylamino]pentanoate (CID 156628285) is [(2S,3S,4R,5R)-2-[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-amino-5-[(2-azidophenyl)methoxycarbonylamino]pentanoate.

What is the SMILES notation for [(2S,3S,4R,5R)-2-[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-amino-5-[(2-azidophenyl)methoxycarbonylamino]pentanoate?

The canonical SMILES for [(2S,3S,4R,5R)-2-[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-amino-5-[(2-azidophenyl)methoxycarbonylamino]pentanoate is [N-]=[N+]=Nc1ccccc1COC(=O)NCCC[C@@H](N)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@H]1COP(=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@H]1COP(=O)(O)O.

What is the InChIKey of [(2S,3S,4R,5R)-2-[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-amino-5-[(2-azidophenyl)methoxycarbonylamino]pentanoate?

The InChIKey is QOWMGCDLIJDTPT-PWFWDNJLSA-N. The full InChI is InChI=1S/C32H41N13O16P2/c33-17(5-3-8-37-32(49)55-11-16-4-1-2-6-18(16)42-43-36)30(47)60-26-21(59-29(25(26)46)45-15-40-24-27(35)38-14-39-28(24)45)13-57-63(53,54)61-19-10-23(44-9-7-22(34)41-31(44)48)58-20(19)12-56-62(50,51)52/h1-2,4,6-7,9,14-15,17,19-21,23,25-26,29,46H,3,5,8,10-13,33H2,(H,37,49)(H,53,54)(H2,34,41,48)(H2,35,38,39)(H2,50,51,52)/t17-,19+,20+,21+,23-,25-,26-,29-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-2-[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-amino-5-[(2-azidophenyl)methoxycarbonylamino]pentanoate?

[(2S,3S,4R,5R)-2-[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-amino-5-[(2-azidophenyl)methoxycarbonylamino]pentanoate has a molecular weight of 925.70 g/mol, XLogP of 0.29, 19 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-2-[[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-amino-5-[(2-azidophenyl)methoxycarbonylamino]pentanoate is sourced from PubChem (CID 156628285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).