[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol

C12H15F2N5O3 — CID 146193214

IUPAC[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
SMILESC[C@@]1(CO)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)C1(F)F
InChIInChI=1S/C12H15F2N5O3/c1-11(3-21)6(2-20)22-10(12(11,13)14)19-5-18-7-8(15)16-4-17-9(7)19/h4-6,10,20-21H,2-3H2,1H3,(H2,15,16,17)/t6-,10-,11-/m1/s1
InChIKeyQISCBIACYPENHX-DIMCTHFVSA-N
MW315.28 g/mol
LogP-0.07
Rot. Bonds3

About [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol

[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol (PubChem CID 146193214) has the molecular formula C12H15F2N5O3 and a molecular weight of 315.28 g/mol. Its IUPAC name is [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
PubChem CID146193214
Molecular FormulaC12H15F2N5O3
Molecular Weight315.28 g/mol
Exact Mass315.11
IUPAC Name[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
SMILESC[C@@]1(CO)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)C1(F)F
InChIInChI=1S/C12H15F2N5O3/c1-11(3-21)6(2-20)22-10(12(11,13)14)19-5-18-7-8(15)16-4-17-9(7)19/h4-6,10,20-21H,2-3H2,1H3,(H2,15,16,17)/t6-,10-,11-/m1/s1
InChIKeyQISCBIACYPENHX-DIMCTHFVSA-N
XLogP-0.07
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol with MolForge

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Related Compounds

(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 11644920
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 3009858
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3,4-dipentyloxolane-3,4-diol
CID 70522706
1-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]ethanone
CID 54484299
[5-(6-aminopurin-9-yl)-2-(difluoromethyl)-4,4-difluorooxolan-2-yl]methanol
CID 144900246
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-trimethylsilyloxolane-3,4-diol
CID 175851034
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 3009859
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 176613109
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4,4-difluorooxolan-2-yl]methanol
CID 71354368

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?
The IUPAC name of [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol (CID 146193214) is [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol.
What is the SMILES notation for [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?
The canonical SMILES for [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol is C[C@@]1(CO)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)C1(F)F.
What is the InChIKey of [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?
The InChIKey is QISCBIACYPENHX-DIMCTHFVSA-N. The full InChI is InChI=1S/C12H15F2N5O3/c1-11(3-21)6(2-20)22-10(12(11,13)14)19-5-18-7-8(15)16-4-17-9(7)19/h4-6,10,20-21H,2-3H2,1H3,(H2,15,16,17)/t6-,10-,11-/m1/s1.
What are the key properties of [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol has a molecular weight of 315.28 g/mol, XLogP of -0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-3-(hydroxymethyl)-3-methyloxolan-2-yl]methanol is sourced from PubChem (CID 146193214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).