[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-[[4-[(E)-2-[4-[3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropylcarbamoyl]phenyl]ethenyl]benzoyl]amino]propyl hydrogen phosphate

C42H51N9O16P2 — CID 102147284

About [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-[[4-[(E)-2-[4-[3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropylcarbamoyl]phenyl]ethenyl]benzoyl]amino]propyl hydrogen phosphate

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-[[4-[(E)-2-[4-[3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropylcarbamoyl]phenyl]ethenyl]benzoyl]amino]propyl hydrogen phosphate (PubChem CID 102147284) has the molecular formula C42H51N9O16P2 and a molecular weight of 999.86 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-[[4-[(E)-2-[4-[3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropylcarbamoyl]phenyl]ethenyl]benzoyl]amino]propyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-[[4-[(E)-2-[4-[3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropylcarbamoyl]phenyl]ethenyl]benzoyl]amino]propyl hydrogen phosphate
• PubChem CID: 102147284
• Molecular Formula: C42H51N9O16P2
• Molecular Weight: 999.86 g/mol
• Exact Mass: 999.29
• IUPAC Name: [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-[[4-[(E)-2-[4-[3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropylcarbamoyl]phenyl]ethenyl]benzoyl]amino]propyl hydrogen phosphate
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OCCCNC(=O)c3ccc(/C=C/c4ccc(C(=O)NCCCOP(=O)(O)O[C@H]5C[C@H](n6cnc7c(N)ncnc76)O[C@@H]5CO)cc4)cc3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C42H51N9O16P2/c1-25-20-50(42(57)49-39(25)54)34-18-30(53)33(66-34)22-64-68(58,59)62-16-2-14-44-40(55)28-10-6-26(7-11-28)4-5-27-8-12-29(13-9-27)41(56)45-15-3-17-63-69(60,61)67-31-19-35(65-32(31)21-52)51-24-48-36-37(43)46-23-47-38(36)51/h4-13,20,23-24,30-35,52-53H,2-3,14-19,21-22H2,1H3,(H,44,55)(H,45,56)(H,58,59)(H,60,61)(H2,43,46,47)(H,49,54,57)/b5-4+/t30-,31-,32+,33+,34+,35+/m0/s1
• InChIKey: NMNHCHVWOISRMA-XACGWZDHSA-N
• XLogP: 1.94
• TPSA: 353.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.86
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-[[4-[(E)-2-[4-[3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropylcarbamoyl]phenyl]ethenyl]benzoyl]amino]propyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-[[4-[(E)-2-[4-[3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropylcarbamoyl]phenyl]ethenyl]benzoyl]amino]propyl hydrogen phosphate (CID 102147284) is [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-[[4-[(E)-2-[4-[3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropylcarbamoyl]phenyl]ethenyl]benzoyl]amino]propyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-[[4-[(E)-2-[4-[3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropylcarbamoyl]phenyl]ethenyl]benzoyl]amino]propyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-[[4-[(E)-2-[4-[3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropylcarbamoyl]phenyl]ethenyl]benzoyl]amino]propyl hydrogen phosphate is Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OCCCNC(=O)c3ccc(/C=C/c4ccc(C(=O)NCCCOP(=O)(O)O[C@H]5C[C@H](n6cnc7c(N)ncnc76)O[C@@H]5CO)cc4)cc3)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-[[4-[(E)-2-[4-[3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropylcarbamoyl]phenyl]ethenyl]benzoyl]amino]propyl hydrogen phosphate?

The InChIKey is NMNHCHVWOISRMA-XACGWZDHSA-N. The full InChI is InChI=1S/C42H51N9O16P2/c1-25-20-50(42(57)49-39(25)54)34-18-30(53)33(66-34)22-64-68(58,59)62-16-2-14-44-40(55)28-10-6-26(7-11-28)4-5-27-8-12-29(13-9-27)41(56)45-15-3-17-63-69(60,61)67-31-19-35(65-32(31)21-52)51-24-48-36-37(43)46-23-47-38(36)51/h4-13,20,23-24,30-35,52-53H,2-3,14-19,21-22H2,1H3,(H,44,55)(H,45,56)(H,58,59)(H,60,61)(H2,43,46,47)(H,49,54,57)/b5-4+/t30-,31-,32+,33+,34+,35+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-[[4-[(E)-2-[4-[3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropylcarbamoyl]phenyl]ethenyl]benzoyl]amino]propyl hydrogen phosphate?

[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-[[4-[(E)-2-[4-[3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropylcarbamoyl]phenyl]ethenyl]benzoyl]amino]propyl hydrogen phosphate has a molecular weight of 999.86 g/mol, XLogP of 1.94, 22 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 3-[[4-[(E)-2-[4-[3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxypropylcarbamoyl]phenyl]ethenyl]benzoyl]amino]propyl hydrogen phosphate is sourced from PubChem (CID 102147284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).