[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol

C12H16FN5O3 — CID 170212867

IUPAC[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
SMILESC[C@H]1C[C@H](n2cnc3c(N)nc(F)nc32)OC1(CO)CO
InChIInChI=1S/C12H16FN5O3/c1-6-2-7(21-12(6,3-19)4-20)18-5-15-8-9(14)16-11(13)17-10(8)18/h5-7,19-20H,2-4H2,1H3,(H2,14,16,17)/t6-,7+/m0/s1
InChIKeyCHUYCAQRFWEMTF-NKWVEPMBSA-N
MW297.29 g/mol
LogP-0.17
Rot. Bonds3

About [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol

[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol (PubChem CID 170212867) has the molecular formula C12H16FN5O3 and a molecular weight of 297.29 g/mol. Its IUPAC name is [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
PubChem CID170212867
Molecular FormulaC12H16FN5O3
Molecular Weight297.29 g/mol
Exact Mass297.12
IUPAC Name[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
SMILESC[C@H]1C[C@H](n2cnc3c(N)nc(F)nc32)OC1(CO)CO
InChIInChI=1S/C12H16FN5O3/c1-6-2-7(21-12(6,3-19)4-20)18-5-15-8-9(14)16-11(13)17-10(8)18/h5-7,19-20H,2-4H2,1H3,(H2,14,16,17)/t6-,7+/m0/s1
InChIKeyCHUYCAQRFWEMTF-NKWVEPMBSA-N
XLogP-0.17
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 137434563
(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-(1-fluoroethyl)-2-(hydroxymethyl)oxolan-3-ol
CID 169213006
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-[(E)-prop-1-enyl]oxolan-3-ol
CID 176809457
[(3R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-fluorooxolan-3-yl]methanol
CID 70294458
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-2-propa-1,2-dienyloxolan-3-ol
CID 169068591
[(2R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyloxolan-2-yl]methanol
CID 164595382
[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-fluorooxolan-2-yl]methanol
CID 57318996
[(2S)-5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 153392880
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 165383480
acetylene;[5-(6-amino-2-fluoropurin-9-yl)oxolan-2-yl]methanol
CID 145281051
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?
The IUPAC name of [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol (CID 170212867) is [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol.
What is the SMILES notation for [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?
The canonical SMILES for [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol is C[C@H]1C[C@H](n2cnc3c(N)nc(F)nc32)OC1(CO)CO.
What is the InChIKey of [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?
The InChIKey is CHUYCAQRFWEMTF-NKWVEPMBSA-N. The full InChI is InChI=1S/C12H16FN5O3/c1-6-2-7(21-12(6,3-19)4-20)18-5-15-8-9(14)16-11(13)17-10(8)18/h5-7,19-20H,2-4H2,1H3,(H2,14,16,17)/t6-,7+/m0/s1.
What are the key properties of [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?
[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol has a molecular weight of 297.29 g/mol, XLogP of -0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol is sourced from PubChem (CID 170212867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).