[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[(2S)-2-amino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoyl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium

C33H43N12O16P2+ — CID 158069722

About [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[(2S)-2-amino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoyl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium

[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[(2S)-2-amino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoyl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium (PubChem CID 158069722) has the molecular formula C33H43N12O16P2+ and a molecular weight of 925.72 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[(2S)-2-amino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoyl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[(2S)-2-amino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoyl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium
• PubChem CID: 158069722
• Molecular Formula: C33H43N12O16P2+
• Molecular Weight: 925.72 g/mol
• Exact Mass: 925.24
• IUPAC Name: [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[(2S)-2-amino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoyl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium
• SMILES: [N-]=[N+]=Nc1ccc(COC(=O)CCCC[C@H](N)C(=O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3ccc(N)nc3=O)O[C@@H]2CO[P+](O)(O)O)cc1
• InChI: InChI=1S/C33H42N12O16P2/c34-19(3-1-2-4-25(46)55-12-17-5-7-18(8-6-17)42-43-37)32(48)60-28-22(59-31(27(28)47)45-16-40-26-29(36)38-15-39-30(26)45)14-57-63(53,54)61-20-11-24(44-10-9-23(35)41-33(44)49)58-21(20)13-56-62(50,51)52/h5-10,15-16,19-22,24,27-28,31,47,50-52H,1-4,11-14,34H2,(H4-,35,36,38,39,41,49,53,54)/p+1/t19-,20-,21+,22+,24+,27+,28+,31+/m0/s1
• InChIKey: VFGKCYGQSVBARJ-QQDQPBBWSA-O
• XLogP: 0.45
• TPSA: 422.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.72
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

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 [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[(2S)-2-amino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoyl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium?

The IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[(2S)-2-amino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoyl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium (CID 158069722) is [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[(2S)-2-amino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoyl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium.

What is the SMILES notation for [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[(2S)-2-amino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoyl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium?

The canonical SMILES for [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[(2S)-2-amino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoyl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium is [N-]=[N+]=Nc1ccc(COC(=O)CCCC[C@H](N)C(=O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3ccc(N)nc3=O)O[C@@H]2CO[P+](O)(O)O)cc1.

What is the InChIKey of [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[(2S)-2-amino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoyl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium?

The InChIKey is VFGKCYGQSVBARJ-QQDQPBBWSA-O. The full InChI is InChI=1S/C33H42N12O16P2/c34-19(3-1-2-4-25(46)55-12-17-5-7-18(8-6-17)42-43-37)32(48)60-28-22(59-31(27(28)47)45-16-40-26-29(36)38-15-39-30(26)45)14-57-63(53,54)61-20-11-24(44-10-9-23(35)41-33(44)49)58-21(20)13-56-62(50,51)52/h5-10,15-16,19-22,24,27-28,31,47,50-52H,1-4,11-14,34H2,(H4-,35,36,38,39,41,49,53,54)/p+1/t19-,20-,21+,22+,24+,27+,28+,31+/m0/s1.

What are the key properties of [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[(2S)-2-amino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoyl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium?

[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[(2S)-2-amino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoyl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium has a molecular weight of 925.72 g/mol, XLogP of 0.45, 20 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-3-[(2S)-2-amino-7-[(4-azidophenyl)methoxy]-7-oxoheptanoyl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium is sourced from PubChem (CID 158069722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).