(2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C11H14ClFN6O3 — CID 171572643

IUPAC(2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)C1(F)Cl
InChIInChI=1S/C11H14ClFN6O3/c1-15-7-5-8(18-10(14)17-7)19(3-16-5)9-11(12,13)6(21)4(2-20)22-9/h3-4,6,9,20-21H,2H2,1H3,(H3,14,15,17,18)/t4-,6-,9-,11?/m1/s1
InChIKeySEQPHXOCIZZJJA-BAJVBZTESA-N
MW332.72 g/mol
LogP-0.39
Rot. Bonds3

About (2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 171572643) has the molecular formula C11H14ClFN6O3 and a molecular weight of 332.72 g/mol. Its IUPAC name is (2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID171572643
Molecular FormulaC11H14ClFN6O3
Molecular Weight332.72 g/mol
Exact Mass332.08
IUPAC Name(2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)C1(F)Cl
InChIInChI=1S/C11H14ClFN6O3/c1-15-7-5-8(18-10(14)17-7)19(3-16-5)9-11(12,13)6(21)4(2-20)22-9/h3-4,6,9,20-21H,2H2,1H3,(H3,14,15,17,18)/t4-,6-,9-,11?/m1/s1
InChIKeySEQPHXOCIZZJJA-BAJVBZTESA-N
XLogP-0.39
TPSA131.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.72
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4,4-dichloro-2-(hydroxymethyl)oxolan-3-ol
CID 156841872
(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol
CID 167334641
[(2R,3R,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 166016048
5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 172874081
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061
N-[2-amino-9-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]formamide
CID 57039161
(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166711753
(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611
(2R,3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-3-fluoro-5-(hydroxymethyl)oxolane-3,4-diol
CID 87735053
(3R,4R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58460922
(2R,3R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 57276380

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 171572643) is (2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)C1(F)Cl.
What is the InChIKey of (2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is SEQPHXOCIZZJJA-BAJVBZTESA-N. The full InChI is InChI=1S/C11H14ClFN6O3/c1-15-7-5-8(18-10(14)17-7)19(3-16-5)9-11(12,13)6(21)4(2-20)22-9/h3-4,6,9,20-21H,2H2,1H3,(H3,14,15,17,18)/t4-,6-,9-,11?/m1/s1.
What are the key properties of (2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 332.72 g/mol, XLogP of -0.39, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 171572643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).