[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate

C23H26FN5O10 — CID 164575430

IUPAC[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate
SMILESC#C[C@@]1(CC2(OC(=O)OC)OC(=O)OC2C)O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C23H26FN5O10/c1-7-22(9-23(38-19(32)34-6)11(2)35-20(33)39-23)12(30)8-13(36-22)29-10-25-14-15(26-17(24)28-16(14)29)27-18(31)37-21(3,4)5/h1,10-13,30H,8-9H2,2-6H3,(H,26,27,28,31)/t11?,12-,13+,22-,23?/m0/s1
InChIKeyXGGGBIASXKOPOX-UVZKEBSKSA-N
MW551.48 g/mol
LogP2.39
Rot. Bonds5

About [4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate

[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate (PubChem CID 164575430) has the molecular formula C23H26FN5O10 and a molecular weight of 551.48 g/mol. Its IUPAC name is [4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate.

Molecular Properties

Compound Name[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate
PubChem CID164575430
Molecular FormulaC23H26FN5O10
Molecular Weight551.48 g/mol
Exact Mass551.17
IUPAC Name[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate
SMILESC#C[C@@]1(CC2(OC(=O)OC)OC(=O)OC2C)O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C23H26FN5O10/c1-7-22(9-23(38-19(32)34-6)11(2)35-20(33)39-23)12(30)8-13(36-22)29-10-25-14-15(26-17(24)28-16(14)29)27-18(31)37-21(3,4)5/h1,10-13,30H,8-9H2,2-6H3,(H,26,27,28,31)/t11?,12-,13+,22-,23?/m0/s1
InChIKeyXGGGBIASXKOPOX-UVZKEBSKSA-N
XLogP2.39
TPSA182.45 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate with MolForge

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Related Compounds

propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate
CID 155596836
[(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
[(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
[2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate
CID 167675410
(2R,3S,5S)-5-[6-(cyclopropylamino)-2-fluoropurin-9-yl]-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
CID 176809375
5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol
CID 175847381
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate
CID 155685251
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[[(2R)-5-oxooxolane-2-carbonyl]amino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl bicyclo[2.2.2]octane-1-carboxylate
CID 166026773
tert-butyl 2-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl]oxycarbonylamino]acetate
CID 156644130
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 139480609
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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate?
The IUPAC name of [4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate (CID 164575430) is [4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate.
What is the SMILES notation for [4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate?
The canonical SMILES for [4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate is C#C[C@@]1(CC2(OC(=O)OC)OC(=O)OC2C)O[C@@H](n2cnc3c(NC(=O)OC(C)(C)C)nc(F)nc32)C[C@@H]1O.
What is the InChIKey of [4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate?
The InChIKey is XGGGBIASXKOPOX-UVZKEBSKSA-N. The full InChI is InChI=1S/C23H26FN5O10/c1-7-22(9-23(38-19(32)34-6)11(2)35-20(33)39-23)12(30)8-13(36-22)29-10-25-14-15(26-17(24)28-16(14)29)27-18(31)37-21(3,4)5/h1,10-13,30H,8-9H2,2-6H3,(H,26,27,28,31)/t11?,12-,13+,22-,23?/m0/s1.
What are the key properties of [4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate?
[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate has a molecular weight of 551.48 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate is sourced from PubChem (CID 164575430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).