[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4,4-difluorooxolan-2-yl]methanol

C10H10F2N8O2 — CID 71354368

IUPAC[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4,4-difluorooxolan-2-yl]methanol
SMILES[N-]=[N+]=N[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)C1(F)F
InChIInChI=1S/C10H10F2N8O2/c11-10(12)6(18-19-14)4(1-21)22-9(10)20-3-17-5-7(13)15-2-16-8(5)20/h2-4,6,9,21H,1H2,(H2,13,15,16)/t4-,6-,9-/m1/s1
InChIKeyFJNQEWZFGQRYHO-NVMQTXNBSA-N
MW312.24 g/mol
LogP0.61
Rot. Bonds3

About [(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4,4-difluorooxolan-2-yl]methanol

[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4,4-difluorooxolan-2-yl]methanol (PubChem CID 71354368) has the molecular formula C10H10F2N8O2 and a molecular weight of 312.24 g/mol. Its IUPAC name is [(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4,4-difluorooxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4,4-difluorooxolan-2-yl]methanol
PubChem CID71354368
Molecular FormulaC10H10F2N8O2
Molecular Weight312.24 g/mol
Exact Mass312.09
IUPAC Name[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4,4-difluorooxolan-2-yl]methanol
SMILES[N-]=[N+]=N[C@@H]1[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)C1(F)F
InChIInChI=1S/C10H10F2N8O2/c11-10(12)6(18-19-14)4(1-21)22-9(10)20-3-17-5-7(13)15-2-16-8(5)20/h2-4,6,9,21H,1H2,(H2,13,15,16)/t4-,6-,9-/m1/s1
InChIKeyFJNQEWZFGQRYHO-NVMQTXNBSA-N
XLogP0.61
TPSA147.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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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)-4-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 176613109
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-trimethylsilyloxolane-3,4-diol
CID 175851034
(2R,3S,4S,5S)-2-(6-aminopurin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-ol
CID 6482482
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol
CID 71209801
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 3009859
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 152762007
(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid
CID 21125637
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-(3,3-difluoropropa-1,2-dienyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 66556212
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-propa-1,2-dienyloxolane-3,4-diol
CID 66556043

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4,4-difluorooxolan-2-yl]methanol?
The IUPAC name of [(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4,4-difluorooxolan-2-yl]methanol (CID 71354368) is [(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4,4-difluorooxolan-2-yl]methanol.
What is the SMILES notation for [(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4,4-difluorooxolan-2-yl]methanol?
The canonical SMILES for [(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4,4-difluorooxolan-2-yl]methanol is [N-]=[N+]=N[C@@H]1[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)-3-azido-4,4-difluorooxolan-2-yl]methanol?
The InChIKey is FJNQEWZFGQRYHO-NVMQTXNBSA-N. The full InChI is InChI=1S/C10H10F2N8O2/c11-10(12)6(18-19-14)4(1-21)22-9(10)20-3-17-5-7(13)15-2-16-8(5)20/h2-4,6,9,21H,1H2,(H2,13,15,16)/t4-,6-,9-/m1/s1.
What are the key properties of [(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4,4-difluorooxolan-2-yl]methanol?
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-azido-4,4-difluorooxolan-2-yl]methanol has a molecular weight of 312.24 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 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)-3-azido-4,4-difluorooxolan-2-yl]methanol is sourced from PubChem (CID 71354368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).