propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate

C16H18FN5O5 — CID 155596836

IUPACpropan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)OC(C)C)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C16H18FN5O5/c1-4-16(6-23)9(24)5-10(27-16)22-7-18-11-12(19-14(17)21-13(11)22)20-15(25)26-8(2)3/h1,7-10,23-24H,5-6H2,2-3H3,(H,19,20,21,25)/t9-,10+,16+/m0/s1
InChIKeyNYVFUDDEGNRHLG-YNHOBRIKSA-N
MW379.35 g/mol
LogP0.57
Rot. Bonds4

About propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate

propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate (PubChem CID 155596836) has the molecular formula C16H18FN5O5 and a molecular weight of 379.35 g/mol. Its IUPAC name is propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate
PubChem CID155596836
Molecular FormulaC16H18FN5O5
Molecular Weight379.35 g/mol
Exact Mass379.13
IUPAC Namepropan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)OC(C)C)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C16H18FN5O5/c1-4-16(6-23)9(24)5-10(27-16)22-7-18-11-12(19-14(17)21-13(11)22)20-15(25)26-8(2)3/h1,7-10,23-24H,5-6H2,2-3H3,(H,19,20,21,25)/t9-,10+,16+/m0/s1
InChIKeyNYVFUDDEGNRHLG-YNHOBRIKSA-N
XLogP0.57
TPSA131.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[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
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine
CID 167586343
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(tetradecanoylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl propanoate
CID 155685251
[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
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165383480
[(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 2-propylpentanoate
CID 139480609
N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide
CID 166026698
[2-[[9-[(2R,4S,5R)-4-acetyloxy-5-ethynyl-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-nonoxypropyl] nonanoate
CID 156644132
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate
CID 155685089

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate?
The IUPAC name of propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate (CID 155596836) is propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate?
The canonical SMILES for propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate is C#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)OC(C)C)nc(F)nc32)C[C@@H]1O.
What is the InChIKey of propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate?
The InChIKey is NYVFUDDEGNRHLG-YNHOBRIKSA-N. The full InChI is InChI=1S/C16H18FN5O5/c1-4-16(6-23)9(24)5-10(27-16)22-7-18-11-12(19-14(17)21-13(11)22)20-15(25)26-8(2)3/h1,7-10,23-24H,5-6H2,2-3H3,(H,19,20,21,25)/t9-,10+,16+/m0/s1.
What are the key properties of propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate?
propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate has a molecular weight of 379.35 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate is sourced from PubChem (CID 155596836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).