2-[1-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethylamino]ethyl N-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl]carbamate

C21H26FN7O7 — CID 169224132

IUPAC2-[1-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethylamino]ethyl N-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl]carbamate
SMILESC#C[C@]1(CNC(=O)OCCNC(C)C2OC(=O)OC2C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C21H26FN7O7/c1-4-21(8-25-19(31)33-6-5-24-10(2)15-11(3)34-20(32)35-15)12(30)7-13(36-21)29-9-26-14-16(23)27-18(22)28-17(14)29/h1,9-13,15,24,30H,5-8H2,2-3H3,(H,25,31)(H2,23,27,28)/t10?,11?,12-,13+,15?,21+/m0/s1
InChIKeyMCZIBBGNWAINIO-AOTPABIXSA-N
MW507.48 g/mol
LogP-0.17
Rot. Bonds8

About 2-[1-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethylamino]ethyl N-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl]carbamate

2-[1-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethylamino]ethyl N-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl]carbamate (PubChem CID 169224132) has the molecular formula C21H26FN7O7 and a molecular weight of 507.48 g/mol. Its IUPAC name is 2-[1-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethylamino]ethyl N-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl]carbamate.

Molecular Properties

Compound Name2-[1-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethylamino]ethyl N-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl]carbamate
PubChem CID169224132
Molecular FormulaC21H26FN7O7
Molecular Weight507.48 g/mol
Exact Mass507.19
IUPAC Name2-[1-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethylamino]ethyl N-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl]carbamate
SMILESC#C[C@]1(CNC(=O)OCCNC(C)C2OC(=O)OC2C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C21H26FN7O7/c1-4-21(8-25-19(31)33-6-5-24-10(2)15-11(3)34-20(32)35-15)12(30)7-13(36-21)29-9-26-14-16(23)27-18(22)28-17(14)29/h1,9-13,15,24,30H,5-8H2,2-3H3,(H,25,31)(H2,23,27,28)/t10?,11?,12-,13+,15?,21+/m0/s1
InChIKeyMCZIBBGNWAINIO-AOTPABIXSA-N
XLogP-0.17
TPSA184.97 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.48
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethylamino]ethyl N-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl]carbamate?
The IUPAC name of 2-[1-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethylamino]ethyl N-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl]carbamate (CID 169224132) is 2-[1-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethylamino]ethyl N-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl]carbamate.
What is the SMILES notation for 2-[1-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethylamino]ethyl N-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl]carbamate?
The canonical SMILES for 2-[1-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethylamino]ethyl N-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl]carbamate is C#C[C@]1(CNC(=O)OCCNC(C)C2OC(=O)OC2C)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O.
What is the InChIKey of 2-[1-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethylamino]ethyl N-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl]carbamate?
The InChIKey is MCZIBBGNWAINIO-AOTPABIXSA-N. The full InChI is InChI=1S/C21H26FN7O7/c1-4-21(8-25-19(31)33-6-5-24-10(2)15-11(3)34-20(32)35-15)12(30)7-13(36-21)29-9-26-14-16(23)27-18(22)28-17(14)29/h1,9-13,15,24,30H,5-8H2,2-3H3,(H,25,31)(H2,23,27,28)/t10?,11?,12-,13+,15?,21+/m0/s1.
What are the key properties of 2-[1-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethylamino]ethyl N-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl]carbamate?
2-[1-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethylamino]ethyl N-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl]carbamate has a molecular weight of 507.48 g/mol, XLogP of -0.17, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methyl-2-oxo-1,3-dioxolan-4-yl)ethylamino]ethyl N-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl]carbamate is sourced from PubChem (CID 169224132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).