[5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-[5-[6-[2-[[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxycarbonylamino]purin-9-yl]-4-fluoro-2-[[hydroxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphanium

C48H54F2N14O23P2+2 — CID 163726253

About [5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-[5-[6-[2-[[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxycarbonylamino]purin-9-yl]-4-fluoro-2-[[hydroxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphanium

[5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-[5-[6-[2-[[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxycarbonylamino]purin-9-yl]-4-fluoro-2-[[hydroxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphanium (PubChem CID 163726253) has the molecular formula C48H54F2N14O23P2+2 and a molecular weight of 1294.98 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-[5-[6-[2-[[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxycarbonylamino]purin-9-yl]-4-fluoro-2-[[hydroxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphanium.

Molecular Properties

• Compound Name: [5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-[5-[6-[2-[[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxycarbonylamino]purin-9-yl]-4-fluoro-2-[[hydroxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphanium
• PubChem CID: 163726253
• Molecular Formula: C48H54F2N14O23P2+2
• Molecular Weight: 1294.98 g/mol
• Exact Mass: 1294.29
• IUPAC Name: [5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-[5-[6-[2-[[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxycarbonylamino]purin-9-yl]-4-fluoro-2-[[hydroxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphanium
• SMILES: CN(CCOC(=O)Nc1ncnc2c1ncn2C1OC(CO[P+](=O)O)C(O[P+](=O)OCC2CC(F)C(n3cnc4c(N)ncnc43)O2)C1F)C(=O)OCc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(NC(=O)CCNC(=O)CCN2C(=O)C=CC2=O)c1
• InChI: InChI=1S/C48H52F2N14O23P2/c1-61(48(75)80-14-21-2-3-25(85-46-36(71)34(69)35(70)38(86-46)45(72)73)24(12-21)59-28(66)6-8-52-27(65)7-9-62-29(67)4-5-30(62)68)10-11-79-47(74)60-40-33-42(56-18-54-40)64(20-58-33)44-31(50)37(26(84-44)16-81-88(76)77)87-89(78)82-15-22-13-23(49)43(83-22)63-19-57-32-39(51)53-17-55-41(32)63/h2-5,12,17-20,22-23,26,31,34-38,43-44,46,69-71H,6-11,13-16H2,1H3,(H5-2,51,52,53,54,55,56,59,60,65,66,72,73,74,76,77)/p+2
• InChIKey: HHYZVFXIHYUXKE-UHFFFAOYSA-P
• XLogP: -0.32
• TPSA: 493.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.98
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-[5-[6-[2-[[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxycarbonylamino]purin-9-yl]-4-fluoro-2-[[hydroxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphanium?

The IUPAC name of [5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-[5-[6-[2-[[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxycarbonylamino]purin-9-yl]-4-fluoro-2-[[hydroxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphanium (CID 163726253) is [5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-[5-[6-[2-[[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxycarbonylamino]purin-9-yl]-4-fluoro-2-[[hydroxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphanium.

What is the SMILES notation for [5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-[5-[6-[2-[[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxycarbonylamino]purin-9-yl]-4-fluoro-2-[[hydroxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphanium?

The canonical SMILES for [5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-[5-[6-[2-[[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxycarbonylamino]purin-9-yl]-4-fluoro-2-[[hydroxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphanium is CN(CCOC(=O)Nc1ncnc2c1ncn2C1OC(CO[P+](=O)O)C(O[P+](=O)OCC2CC(F)C(n3cnc4c(N)ncnc43)O2)C1F)C(=O)OCc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(NC(=O)CCNC(=O)CCN2C(=O)C=CC2=O)c1.

What is the InChIKey of [5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-[5-[6-[2-[[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxycarbonylamino]purin-9-yl]-4-fluoro-2-[[hydroxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphanium?

The InChIKey is HHYZVFXIHYUXKE-UHFFFAOYSA-P. The full InChI is InChI=1S/C48H52F2N14O23P2/c1-61(48(75)80-14-21-2-3-25(85-46-36(71)34(69)35(70)38(86-46)45(72)73)24(12-21)59-28(66)6-8-52-27(65)7-9-62-29(67)4-5-30(62)68)10-11-79-47(74)60-40-33-42(56-18-54-40)64(20-58-33)44-31(50)37(26(84-44)16-81-88(76)77)87-89(78)82-15-22-13-23(49)43(83-22)63-19-57-32-39(51)53-17-55-41(32)63/h2-5,12,17-20,22-23,26,31,34-38,43-44,46,69-71H,6-11,13-16H2,1H3,(H5-2,51,52,53,54,55,56,59,60,65,66,72,73,74,76,77)/p+2.

What are the key properties of [5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-[5-[6-[2-[[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxycarbonylamino]purin-9-yl]-4-fluoro-2-[[hydroxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphanium?

[5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-[5-[6-[2-[[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxycarbonylamino]purin-9-yl]-4-fluoro-2-[[hydroxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphanium has a molecular weight of 1294.98 g/mol, XLogP of -0.32, 26 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-[5-[6-[2-[[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxycarbonylamino]purin-9-yl]-4-fluoro-2-[[hydroxy(oxo)phosphaniumyl]oxymethyl]oxolan-3-yl]oxy-oxophosphanium is sourced from PubChem (CID 163726253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).