[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-propan-2-ylcarbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(propan-2-ylcarbamoyloxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde

C41H53F5N12O11 — CID 167534495

IUPAC[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-propan-2-ylcarbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(propan-2-ylcarbamoyloxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
SMILESC#C[C@]1(COC(=O)NC(C)C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.C#C[C@]1(COC(=O)NC(C)C)O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)nc(F)nc32)C[C@@H]1O.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C21H27FN6O6.C16H19FN6O4.C2HF3O.C2H6/c1-7-21(9-32-18(30)24-11(2)3)12(29)8-13(33-21)28-10-23-14-15(25-17(22)27-16(14)28)26-19(31)34-20(4,5)6;1-4-16(6-26-15(25)20-8(2)3)9(24)5-10(27-16)23-7-19-11-12(18)21-14(17)22-13(11)23;3-2(4,5)1-6;1-2/h1,10-13,29H,8-9H2,2-6H3,(H,24,30)(H,25,26,27,31);1,7-10,24H,5-6H2,2-3H3,(H,20,25)(H2,18,21,22);1H;1-2H3/t12-,13+,21+;9-,10+,16+;;/m00../s1/i;;;1D
InChIKeyAJYBNFSUXMTALX-ZFUGWGAYSA-N
MW985.94 g/mol
LogP4.21
Rot. Bonds9

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-propan-2-ylcarbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(propan-2-ylcarbamoyloxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-propan-2-ylcarbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(propan-2-ylcarbamoyloxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde (PubChem CID 167534495) has the molecular formula C41H53F5N12O11 and a molecular weight of 985.94 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-propan-2-ylcarbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(propan-2-ylcarbamoyloxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-propan-2-ylcarbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(propan-2-ylcarbamoyloxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
PubChem CID167534495
Molecular FormulaC41H53F5N12O11
Molecular Weight985.94 g/mol
Exact Mass985.39
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-propan-2-ylcarbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(propan-2-ylcarbamoyloxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
SMILESC#C[C@]1(COC(=O)NC(C)C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.C#C[C@]1(COC(=O)NC(C)C)O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)nc(F)nc32)C[C@@H]1O.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C21H27FN6O6.C16H19FN6O4.C2HF3O.C2H6/c1-7-21(9-32-18(30)24-11(2)3)12(29)8-13(33-21)28-10-23-14-15(25-17(22)27-16(14)28)26-19(31)34-20(4,5)6;1-4-16(6-26-15(25)20-8(2)3)9(24)5-10(27-16)23-7-19-11-12(18)21-14(17)22-13(11)23;3-2(4,5)1-6;1-2/h1,10-13,29H,8-9H2,2-6H3,(H,24,30)(H,25,26,27,31);1,7-10,24H,5-6H2,2-3H3,(H,20,25)(H2,18,21,22);1H;1-2H3/t12-,13+,21+;9-,10+,16+;;/m00../s1/i;;;1D
InChIKeyAJYBNFSUXMTALX-ZFUGWGAYSA-N
XLogP4.21
TPSA304.20 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.94
LogP ≤ 54.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-propan-2-ylcarbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(propan-2-ylcarbamoyloxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde with MolForge

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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-propan-2-ylcarbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(propan-2-ylcarbamoyloxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-propan-2-ylcarbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(propan-2-ylcarbamoyloxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde (CID 167534495) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-propan-2-ylcarbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(propan-2-ylcarbamoyloxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-propan-2-ylcarbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(propan-2-ylcarbamoyloxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-propan-2-ylcarbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(propan-2-ylcarbamoyloxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde is C#C[C@]1(COC(=O)NC(C)C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.C#C[C@]1(COC(=O)NC(C)C)O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)nc(F)nc32)C[C@@H]1O.O=CC(F)(F)F.[2H]CC.
What is the InChIKey of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-propan-2-ylcarbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(propan-2-ylcarbamoyloxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde?
The InChIKey is AJYBNFSUXMTALX-ZFUGWGAYSA-N. The full InChI is InChI=1S/C21H27FN6O6.C16H19FN6O4.C2HF3O.C2H6/c1-7-21(9-32-18(30)24-11(2)3)12(29)8-13(33-21)28-10-23-14-15(25-17(22)27-16(14)28)26-19(31)34-20(4,5)6;1-4-16(6-26-15(25)20-8(2)3)9(24)5-10(27-16)23-7-19-11-12(18)21-14(17)22-13(11)23;3-2(4,5)1-6;1-2/h1,10-13,29H,8-9H2,2-6H3,(H,24,30)(H,25,26,27,31);1,7-10,24H,5-6H2,2-3H3,(H,20,25)(H2,18,21,22);1H;1-2H3/t12-,13+,21+;9-,10+,16+;;/m00../s1/i;;;1D.
What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-propan-2-ylcarbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(propan-2-ylcarbamoyloxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde?
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl N-propan-2-ylcarbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(propan-2-ylcarbamoyloxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 985.94 g/mol, XLogP of 4.21, 9 rotatable bonds, 6 hydrogen bond donors, and 20 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-propan-2-ylcarbamate;tert-butyl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(propan-2-ylcarbamoyloxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 167534495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).