5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

C11H13ClFN5O3 — CID 20846061

IUPAC5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESCC1(F)C(O)C(CO)OC1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C11H13ClFN5O3/c1-11(13)6(20)4(2-19)21-9(11)18-3-15-5-7(12)16-10(14)17-8(5)18/h3-4,6,9,19-20H,2H2,1H3,(H2,14,16,17)
InChIKeyRDOBGBLNNFBMRN-UHFFFAOYSA-N
MW317.71 g/mol
LogP0.04
Rot. Bonds2

About 5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 20846061) has the molecular formula C11H13ClFN5O3 and a molecular weight of 317.71 g/mol. Its IUPAC name is 5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID20846061
Molecular FormulaC11H13ClFN5O3
Molecular Weight317.71 g/mol
Exact Mass317.07
IUPAC Name5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESCC1(F)C(O)C(CO)OC1n1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C11H13ClFN5O3/c1-11(13)6(20)4(2-19)21-9(11)18-3-15-5-7(12)16-10(14)17-8(5)18/h3-4,6,9,19-20H,2H2,1H3,(H2,14,16,17)
InChIKeyRDOBGBLNNFBMRN-UHFFFAOYSA-N
XLogP0.04
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.71
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
(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,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681
5-[2-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 172874081
N-[6-chloro-9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuteriomethyl)oxolan-2-yl]purin-2-yl]acetamide
CID 166015986
[(2R,3R,4R,5R)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(methoxycarbonyloxymethyl)-4-methyloxolan-3-yl] methyl carbonate
CID 169299220
(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90445147
(2R,3R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 171572643
(2R,3R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 57276380
(2R,3S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-2-(hydroxymethyl)-4,4-dimethyloxolan-3-ol
CID 167334641

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of 5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 20846061) is 5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for 5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for 5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is CC1(F)C(O)C(CO)OC1n1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of 5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is RDOBGBLNNFBMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN5O3/c1-11(13)6(20)4(2-19)21-9(11)18-3-15-5-7(12)16-10(14)17-8(5)18/h3-4,6,9,19-20H,2H2,1H3,(H2,14,16,17).
What are the key properties of 5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 317.71 g/mol, XLogP of 0.04, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 20846061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).