[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-4-methyl-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C25H38F2N5O13P — CID 161055863

About [[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-4-methyl-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-4-methyl-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 161055863) has the molecular formula C25H38F2N5O13P and a molecular weight of 687.58 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-4-methyl-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-4-methyl-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 161055863
• Molecular Formula: C25H38F2N5O13P
• Molecular Weight: 687.58 g/mol
• Exact Mass: 687.23
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-4-methyl-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: [3H]OCC[C@H]1[C@@](C)(F)[C@H](n2cnc3c(OCC)nc(N)nc32)O[C@]1(F)COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
• InChI: InChI=1S/C25H38F2N5O13P/c1-7-37-19-17-18(30-21(28)31-19)32(11-29-17)20-24(6,26)16(8-9-33)25(27,45-20)10-40-46(36,41-12-38-22(34)43-14(2)3)42-13-39-23(35)44-15(4)5/h11,14-16,20,33H,7-10,12-13H2,1-6H3,(H2,28,30,31)/t16-,20+,24+,25+/m0/s1/i33T
• InChIKey: CKFOCMIPKIVESV-HNASZRQNSA-N
• XLogP: 3.92
• TPSA: 224.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.58
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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 [[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-4-methyl-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-4-methyl-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 161055863) is [[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-4-methyl-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-4-methyl-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-4-methyl-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is [3H]OCC[C@H]1[C@@](C)(F)[C@H](n2cnc3c(OCC)nc(N)nc32)O[C@]1(F)COP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-4-methyl-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is CKFOCMIPKIVESV-HNASZRQNSA-N. The full InChI is InChI=1S/C25H38F2N5O13P/c1-7-37-19-17-18(30-21(28)31-19)32(11-29-17)20-24(6,26)16(8-9-33)25(27,45-20)10-40-46(36,41-12-38-22(34)43-14(2)3)42-13-39-23(35)44-15(4)5/h11,14-16,20,33H,7-10,12-13H2,1-6H3,(H2,28,30,31)/t16-,20+,24+,25+/m0/s1/i33T.

What are the key properties of [[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-4-methyl-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

[[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-4-methyl-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 687.58 g/mol, XLogP of 3.92, 17 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-4-methyl-3-(2-tritiooxyethyl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 161055863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).