[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethyl]carbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethylcarbamoyloxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl]carbamate

C47H56F2N14O16 — CID 167563236

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethyl]carbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethylcarbamoyloxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl]carbamate

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethyl]carbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethylcarbamoyloxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl]carbamate (PubChem CID 167563236) has the molecular formula C47H56F2N14O16 and a molecular weight of 1111.04 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethyl]carbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethylcarbamoyloxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl]carbamate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethyl]carbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethylcarbamoyloxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl]carbamate
• PubChem CID: 167563236
• Molecular Formula: C47H56F2N14O16
• Molecular Weight: 1111.04 g/mol
• Exact Mass: 1110.40
• IUPAC Name: [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethyl]carbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethylcarbamoyloxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl]carbamate
• SMILES: C#C[C@]1(COC(=O)NCCN(C)Cc2oc(=O)oc2C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.C#C[C@]1(COC(=O)NCCN(C)Cc2oc(=O)oc2C)O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)nc(F)nc32)C[C@@H]1O
• InChI: InChI=1S/C26H32FN7O9.C21H24FN7O7/c1-7-26(12-39-22(36)28-8-9-33(6)11-15-14(2)40-24(38)41-15)16(35)10-17(42-26)34-13-29-18-19(30-21(27)32-20(18)34)31-23(37)43-25(3,4)5;1-4-21(9-33-19(31)24-5-6-28(3)8-12-11(2)34-20(32)35-12)13(30)7-14(36-21)29-10-25-15-16(23)26-18(22)27-17(15)29/h1,13,16-17,35H,8-12H2,2-6H3,(H,28,36)(H,30,31,32,37);1,10,13-14,30H,5-9H2,2-3H3,(H,24,31)(H2,23,26,27)/t16-,17+,26+;13-,14+,21+/m00/s1
• InChIKey: DYASTZAZZJFNQZ-CYGSNECMSA-N
• XLogP: 1.59
• TPSA: 380.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.04
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethyl]carbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethylcarbamoyloxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl]carbamate?

The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethyl]carbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethylcarbamoyloxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl]carbamate (CID 167563236) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethyl]carbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethylcarbamoyloxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl]carbamate.

What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethyl]carbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethylcarbamoyloxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl]carbamate?

The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethyl]carbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethylcarbamoyloxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl]carbamate is C#C[C@]1(COC(=O)NCCN(C)Cc2oc(=O)oc2C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.C#C[C@]1(COC(=O)NCCN(C)Cc2oc(=O)oc2C)O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)nc(F)nc32)C[C@@H]1O.

What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethyl]carbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethylcarbamoyloxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl]carbamate?

The InChIKey is DYASTZAZZJFNQZ-CYGSNECMSA-N. The full InChI is InChI=1S/C26H32FN7O9.C21H24FN7O7/c1-7-26(12-39-22(36)28-8-9-33(6)11-15-14(2)40-24(38)41-15)16(35)10-17(42-26)34-13-29-18-19(30-21(27)32-20(18)34)31-23(37)43-25(3,4)5;1-4-21(9-33-19(31)24-5-6-28(3)8-12-11(2)34-20(32)35-12)13(30)7-14(36-21)29-10-25-15-16(23)26-18(22)27-17(15)29/h1,13,16-17,35H,8-12H2,2-6H3,(H,28,36)(H,30,31,32,37);1,10,13-14,30H,5-9H2,2-3H3,(H,24,31)(H2,23,26,27)/t16-,17+,26+;13-,14+,21+/m00/s1.

What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethyl]carbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethylcarbamoyloxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl]carbamate?

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethyl]carbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethylcarbamoyloxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl]carbamate has a molecular weight of 1111.04 g/mol, XLogP of 1.59, 17 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethyl]carbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-[2-[methyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]amino]ethylcarbamoyloxymethyl]oxolan-2-yl]-2-fluoropurin-6-yl]carbamate is sourced from PubChem (CID 167563236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).