trans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide

C13H17FN6O3 — CID 174067120

IUPACtrans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@@]1(C)C[C@@H](n2cnc3c(N)nc(F)nc32)C(O)C1O
InChIInChI=1S/C13H17FN6O3/c1-13(11(23)16-2)3-5(7(21)8(13)22)20-4-17-6-9(15)18-12(14)19-10(6)20/h4-5,7-8,21-22H,3H2,1-2H3,(H,16,23)(H2,15,18,19)/t5-,7?,8?,13+/m1/s1
InChIKeyXTCMABAKMAEGMV-IMMMJNSESA-N
MW324.32 g/mol
LogP-1.03
Rot. Bonds2

About trans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide

trans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide (PubChem CID 174067120) has the molecular formula C13H17FN6O3 and a molecular weight of 324.32 g/mol. Its IUPAC name is trans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide
PubChem CID174067120
Molecular FormulaC13H17FN6O3
Molecular Weight324.32 g/mol
Exact Mass324.13
IUPAC Nametrans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@@]1(C)C[C@@H](n2cnc3c(N)nc(F)nc32)C(O)C1O
InChIInChI=1S/C13H17FN6O3/c1-13(11(23)16-2)3-5(7(21)8(13)22)20-4-17-6-9(15)18-12(14)19-10(6)20/h4-5,7-8,21-22H,3H2,1-2H3,(H,16,23)(H2,15,18,19)/t5-,7?,8?,13+/m1/s1
InChIKeyXTCMABAKMAEGMV-IMMMJNSESA-N
XLogP-1.03
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze trans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide 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

(1R,2S,3R,5R)-3-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)-1-methylcyclopentane-1,2-diol
CID 25113695
(2R,3S)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 137434563
[(2R,3S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-yl] 2,2-dimethylpentanoate
CID 174002082
(2R,3S,4R)-4-[2-[2-(3,4-difluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide
CID 146553496
N-[[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]acetamide
CID 134229775
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-hydroxy-2-methyloxolan-2-yl]methyl 2-(1-adamantyl)acetate
CID 167223836
[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 142946479
CID 155596833
CID 155596833
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513

Frequently Asked Questions

What is the IUPAC name of trans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide (CID 174067120) is trans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide is CNC(=O)[C@@]1(C)C[C@@H](n2cnc3c(N)nc(F)nc32)C(O)C1O.
What is the InChIKey of trans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide?
The InChIKey is XTCMABAKMAEGMV-IMMMJNSESA-N. The full InChI is InChI=1S/C13H17FN6O3/c1-13(11(23)16-2)3-5(7(21)8(13)22)20-4-17-6-9(15)18-12(14)19-10(6)20/h4-5,7-8,21-22H,3H2,1-2H3,(H,16,23)(H2,15,18,19)/t5-,7?,8?,13+/m1/s1.
What are the key properties of trans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide?
trans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide has a molecular weight of 324.32 g/mol, XLogP of -1.03, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4R)-4-(6-amino-2-fluoropurin-9-yl)-2,3-dihydroxy-N,1-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 174067120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).