[(2S,5S)-5-(4-amino-3aH-triazolo[4,5-d]pyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol

C9H12F2N6O2 — CID 56980282

IUPAC[(2S,5S)-5-(4-amino-3aH-triazolo[4,5-d]pyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol
SMILESNN1C=NC=C2C1N=NN2[C@H]1O[C@H](CO)CC1(F)F
InChIInChI=1S/C9H12F2N6O2/c10-9(11)1-5(3-18)19-8(9)17-6-2-13-4-16(12)7(6)14-15-17/h2,4-5,7-8,18H,1,3,12H2/t5-,7?,8-/m0/s1
InChIKeyZYWOSRSLTSRPQK-PZICIZFRSA-N
MW274.23 g/mol
LogP-0.20
Rot. Bonds2

About [(2S,5S)-5-(4-amino-3aH-triazolo[4,5-d]pyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol

[(2S,5S)-5-(4-amino-3aH-triazolo[4,5-d]pyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol (PubChem CID 56980282) has the molecular formula C9H12F2N6O2 and a molecular weight of 274.23 g/mol. Its IUPAC name is [(2S,5S)-5-(4-amino-3aH-triazolo[4,5-d]pyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5S)-5-(4-amino-3aH-triazolo[4,5-d]pyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol
PubChem CID56980282
Molecular FormulaC9H12F2N6O2
Molecular Weight274.23 g/mol
Exact Mass274.10
IUPAC Name[(2S,5S)-5-(4-amino-3aH-triazolo[4,5-d]pyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol
SMILESNN1C=NC=C2C1N=NN2[C@H]1O[C@H](CO)CC1(F)F
InChIInChI=1S/C9H12F2N6O2/c10-9(11)1-5(3-18)19-8(9)17-6-2-13-4-16(12)7(6)14-15-17/h2,4-5,7-8,18H,1,3,12H2/t5-,7?,8-/m0/s1
InChIKeyZYWOSRSLTSRPQK-PZICIZFRSA-N
XLogP-0.20
TPSA99.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-(4-amino-3aH-triazolo[4,5-d]pyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol?
The IUPAC name of [(2S,5S)-5-(4-amino-3aH-triazolo[4,5-d]pyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol (CID 56980282) is [(2S,5S)-5-(4-amino-3aH-triazolo[4,5-d]pyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol.
What is the SMILES notation for [(2S,5S)-5-(4-amino-3aH-triazolo[4,5-d]pyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol?
The canonical SMILES for [(2S,5S)-5-(4-amino-3aH-triazolo[4,5-d]pyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol is NN1C=NC=C2C1N=NN2[C@H]1O[C@H](CO)CC1(F)F.
What is the InChIKey of [(2S,5S)-5-(4-amino-3aH-triazolo[4,5-d]pyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol?
The InChIKey is ZYWOSRSLTSRPQK-PZICIZFRSA-N. The full InChI is InChI=1S/C9H12F2N6O2/c10-9(11)1-5(3-18)19-8(9)17-6-2-13-4-16(12)7(6)14-15-17/h2,4-5,7-8,18H,1,3,12H2/t5-,7?,8-/m0/s1.
What are the key properties of [(2S,5S)-5-(4-amino-3aH-triazolo[4,5-d]pyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol?
[(2S,5S)-5-(4-amino-3aH-triazolo[4,5-d]pyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol has a molecular weight of 274.23 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-(4-amino-3aH-triazolo[4,5-d]pyrimidin-1-yl)-4,4-difluorooxolan-2-yl]methanol is sourced from PubChem (CID 56980282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).