[[9-[(2R,3R,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-fluoro-3-hydroxy-3-methyl-4-(2-tritiooxyethyl)oxolan-2-yl]-2-(2-tritioethylamino)purin-6-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C35H56FN5O23P2 — CID 158145956

About [[9-[(2R,3R,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-fluoro-3-hydroxy-3-methyl-4-(2-tritiooxyethyl)oxolan-2-yl]-2-(2-tritioethylamino)purin-6-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[9-[(2R,3R,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-fluoro-3-hydroxy-3-methyl-4-(2-tritiooxyethyl)oxolan-2-yl]-2-(2-tritioethylamino)purin-6-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 158145956) has the molecular formula C35H56FN5O23P2 and a molecular weight of 999.81 g/mol. Its IUPAC name is [[9-[(2R,3R,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-fluoro-3-hydroxy-3-methyl-4-(2-tritiooxyethyl)oxolan-2-yl]-2-(2-tritioethylamino)purin-6-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[9-[(2R,3R,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-fluoro-3-hydroxy-3-methyl-4-(2-tritiooxyethyl)oxolan-2-yl]-2-(2-tritioethylamino)purin-6-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 158145956
• Molecular Formula: C35H56FN5O23P2
• Molecular Weight: 999.81 g/mol
• Exact Mass: 999.30
• IUPAC Name: [[9-[(2R,3R,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-fluoro-3-hydroxy-3-methyl-4-(2-tritiooxyethyl)oxolan-2-yl]-2-(2-tritioethylamino)purin-6-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: [3H]CCNc1nc(OP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)c2ncn([C@@H]3O[C@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)C(CCO[3H])[C@@]3(C)O)c2n1
• InChI: InChI=1S/C35H56FN5O23P2/c1-11-37-29-39-26-25(27(40-29)64-66(49,57-18-52-32(45)61-22(6)7)58-19-53-33(46)62-23(8)9)38-15-41(26)28-34(10,47)24(12-13-42)35(36,63-28)14-54-65(48,55-16-50-30(43)59-20(2)3)56-17-51-31(44)60-21(4)5/h15,20-24,28,42,47H,11-14,16-19H2,1-10H3,(H,37,39,40)/t24?,28-,34-,35-/m1/s1/i1T,42T
• InChIKey: IAOCUTDAIFDCNG-BDPMVGRPSA-N
• XLogP: 5.96
• TPSA: 336.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.81
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[9-[(2R,3R,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-fluoro-3-hydroxy-3-methyl-4-(2-tritiooxyethyl)oxolan-2-yl]-2-(2-tritioethylamino)purin-6-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [[9-[(2R,3R,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-fluoro-3-hydroxy-3-methyl-4-(2-tritiooxyethyl)oxolan-2-yl]-2-(2-tritioethylamino)purin-6-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 158145956) is [[9-[(2R,3R,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-fluoro-3-hydroxy-3-methyl-4-(2-tritiooxyethyl)oxolan-2-yl]-2-(2-tritioethylamino)purin-6-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [[9-[(2R,3R,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-fluoro-3-hydroxy-3-methyl-4-(2-tritiooxyethyl)oxolan-2-yl]-2-(2-tritioethylamino)purin-6-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [[9-[(2R,3R,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-fluoro-3-hydroxy-3-methyl-4-(2-tritiooxyethyl)oxolan-2-yl]-2-(2-tritioethylamino)purin-6-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is [3H]CCNc1nc(OP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)c2ncn([C@@H]3O[C@](F)(COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)C(CCO[3H])[C@@]3(C)O)c2n1.

What is the InChIKey of [[9-[(2R,3R,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-fluoro-3-hydroxy-3-methyl-4-(2-tritiooxyethyl)oxolan-2-yl]-2-(2-tritioethylamino)purin-6-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is IAOCUTDAIFDCNG-BDPMVGRPSA-N. The full InChI is InChI=1S/C35H56FN5O23P2/c1-11-37-29-39-26-25(27(40-29)64-66(49,57-18-52-32(45)61-22(6)7)58-19-53-33(46)62-23(8)9)38-15-41(26)28-34(10,47)24(12-13-42)35(36,63-28)14-54-65(48,55-16-50-30(43)59-20(2)3)56-17-51-31(44)60-21(4)5/h15,20-24,28,42,47H,11-14,16-19H2,1-10H3,(H,37,39,40)/t24?,28-,34-,35-/m1/s1/i1T,42T.

What are the key properties of [[9-[(2R,3R,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-fluoro-3-hydroxy-3-methyl-4-(2-tritiooxyethyl)oxolan-2-yl]-2-(2-tritioethylamino)purin-6-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

[[9-[(2R,3R,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-fluoro-3-hydroxy-3-methyl-4-(2-tritiooxyethyl)oxolan-2-yl]-2-(2-tritioethylamino)purin-6-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 999.81 g/mol, XLogP of 5.96, 28 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [[9-[(2R,3R,5R)-5-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryloxymethyl]-5-fluoro-3-hydroxy-3-methyl-4-(2-tritiooxyethyl)oxolan-2-yl]-2-(2-tritioethylamino)purin-6-yl]oxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 158145956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).