[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate

C14H15FN6O4 — CID 155685089

IUPAC[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate
SMILESC#C[C@]1(COC(=O)CN)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C14H15FN6O4/c1-2-14(5-24-9(23)4-16)7(22)3-8(25-14)21-6-18-10-11(17)19-13(15)20-12(10)21/h1,6-8,22H,3-5,16H2,(H2,17,19,20)/t7-,8+,14+/m0/s1
InChIKeyDTRRLWNAZAEWKJ-PSQXESDUSA-N
MW350.31 g/mol
LogP-1.30
Rot. Bonds4

About [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate (PubChem CID 155685089) has the molecular formula C14H15FN6O4 and a molecular weight of 350.31 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate
PubChem CID155685089
Molecular FormulaC14H15FN6O4
Molecular Weight350.31 g/mol
Exact Mass350.11
IUPAC Name[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate
SMILESC#C[C@]1(COC(=O)CN)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C14H15FN6O4/c1-2-14(5-24-9(23)4-16)7(22)3-8(25-14)21-6-18-10-11(17)19-13(15)20-12(10)21/h1,6-8,22H,3-5,16H2,(H2,17,19,20)/t7-,8+,14+/m0/s1
InChIKeyDTRRLWNAZAEWKJ-PSQXESDUSA-N
XLogP-1.30
TPSA151.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 2-aminoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685225
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 139480609
5-O-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl] 1-O-tetradecyl pentanedioate
CID 155685175
5-(6-amino-2-fluoropurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-ethynyloxolan-3-ol
CID 175847381
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 153340385
[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 91126731
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 3,3-diethylhex-5-enyl carbonate
CID 167223673
(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)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 155685116
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-decanoyloxy-2-ethynyloxolan-2-yl]methyl decanoate
CID 155685157

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 2-aminoacetate?
The IUPAC name of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate (CID 155685089) is [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate.
What is the SMILES notation for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate?
The canonical SMILES for [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate is C#C[C@]1(COC(=O)CN)O[C@@H](n2cnc3c(N)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 2-aminoacetate?
The InChIKey is DTRRLWNAZAEWKJ-PSQXESDUSA-N. The full InChI is InChI=1S/C14H15FN6O4/c1-2-14(5-24-9(23)4-16)7(22)3-8(25-14)21-6-18-10-11(17)19-13(15)20-12(10)21/h1,6-8,22H,3-5,16H2,(H2,17,19,20)/t7-,8+,14+/m0/s1.
What are the key properties of [(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate?
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate has a molecular weight of 350.31 g/mol, XLogP of -1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 10 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 2-aminoacetate is sourced from PubChem (CID 155685089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).