(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol

C13H13F2N5O4 — CID 66556212

IUPAC(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@]1(O)C=C=C(F)F
InChIInChI=1S/C13H13F2N5O4/c14-7(15)1-2-13(23)9(22)6(3-21)24-12(13)20-5-19-8-10(16)17-4-18-11(8)20/h2,4-6,9,12,21-23H,3H2,(H2,16,17,18)/t6-,9-,12-,13-/m1/s1
InChIKeyBQXOROJFYJCUGY-PKYQGKNXSA-N
MW341.27 g/mol
LogP-0.67
Rot. Bonds3

About (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 66556212) has the molecular formula C13H13F2N5O4 and a molecular weight of 341.27 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID66556212
Molecular FormulaC13H13F2N5O4
Molecular Weight341.27 g/mol
Exact Mass341.09
IUPAC Name(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@]1(O)C=C=C(F)F
InChIInChI=1S/C13H13F2N5O4/c14-7(15)1-2-13(23)9(22)6(3-21)24-12(13)20-5-19-8-10(16)17-4-18-11(8)20/h2,4-6,9,12,21-23H,3H2,(H2,16,17,18)/t6-,9-,12-,13-/m1/s1
InChIKeyBQXOROJFYJCUGY-PKYQGKNXSA-N
XLogP-0.67
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 5-0.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol
CID 66556043
(2R,3R,5R)-5-(6-aminopurin-9-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 11644920
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-trimethylsilyloxolane-3,4-diol
CID 175851034
(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)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 176613109
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-cyclopentyloxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 91299251
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 152762007
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 3009859
[(2S,3S,4R)-4-(6-aminopurin-9-yl)-3-(fluoromethyl)oxetan-2-yl]methanol
CID 67783363
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4,4-difluorooxolan-2-yl]methanol
CID 71354368
2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-ol
CID 123403670

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 66556212) is (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@]1(O)C=C=C(F)F.
What is the InChIKey of (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BQXOROJFYJCUGY-PKYQGKNXSA-N. The full InChI is InChI=1S/C13H13F2N5O4/c14-7(15)1-2-13(23)9(22)6(3-21)24-12(13)20-5-19-8-10(16)17-4-18-11(8)20/h2,4-6,9,12,21-23H,3H2,(H2,16,17,18)/t6-,9-,12-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 341.27 g/mol, XLogP of -0.67, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 66556212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).