2-amino-7-(2,2-difluorobutyl)-6-hydrazinyl-9-(2-hydroxyethyl)purin-8-one

C11H17F2N7O2 — CID 162564163

IUPAC2-amino-7-(2,2-difluorobutyl)-6-hydrazinyl-9-(2-hydroxyethyl)purin-8-one
SMILESCCC(F)(F)Cn1c(=O)n(CCO)c2nc(N)nc(NN)c21
InChIInChI=1S/C11H17F2N7O2/c1-2-11(12,13)5-20-6-7(18-15)16-9(14)17-8(6)19(3-4-21)10(20)22/h21H,2-5,15H2,1H3,(H3,14,16,17,18)
InChIKeyRCODSEMSWGPCGM-UHFFFAOYSA-N
MW317.30 g/mol
LogP-0.50
Rot. Bonds6

About 2-amino-7-(2,2-difluorobutyl)-6-hydrazinyl-9-(2-hydroxyethyl)purin-8-one

2-amino-7-(2,2-difluorobutyl)-6-hydrazinyl-9-(2-hydroxyethyl)purin-8-one (PubChem CID 162564163) has the molecular formula C11H17F2N7O2 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-amino-7-(2,2-difluorobutyl)-6-hydrazinyl-9-(2-hydroxyethyl)purin-8-one.

Molecular Properties

Compound Name2-amino-7-(2,2-difluorobutyl)-6-hydrazinyl-9-(2-hydroxyethyl)purin-8-one
PubChem CID162564163
Molecular FormulaC11H17F2N7O2
Molecular Weight317.30 g/mol
Exact Mass317.14
IUPAC Name2-amino-7-(2,2-difluorobutyl)-6-hydrazinyl-9-(2-hydroxyethyl)purin-8-one
SMILESCCC(F)(F)Cn1c(=O)n(CCO)c2nc(N)nc(NN)c21
InChIInChI=1S/C11H17F2N7O2/c1-2-11(12,13)5-20-6-7(18-15)16-9(14)17-8(6)19(3-4-21)10(20)22/h21H,2-5,15H2,1H3,(H3,14,16,17,18)
InChIKeyRCODSEMSWGPCGM-UHFFFAOYSA-N
XLogP-0.50
TPSA137.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-(2,2-difluorobutyl)-6-hydrazinyl-9-(2-hydroxyethyl)purin-8-one?
The IUPAC name of 2-amino-7-(2,2-difluorobutyl)-6-hydrazinyl-9-(2-hydroxyethyl)purin-8-one (CID 162564163) is 2-amino-7-(2,2-difluorobutyl)-6-hydrazinyl-9-(2-hydroxyethyl)purin-8-one.
What is the SMILES notation for 2-amino-7-(2,2-difluorobutyl)-6-hydrazinyl-9-(2-hydroxyethyl)purin-8-one?
The canonical SMILES for 2-amino-7-(2,2-difluorobutyl)-6-hydrazinyl-9-(2-hydroxyethyl)purin-8-one is CCC(F)(F)Cn1c(=O)n(CCO)c2nc(N)nc(NN)c21.
What is the InChIKey of 2-amino-7-(2,2-difluorobutyl)-6-hydrazinyl-9-(2-hydroxyethyl)purin-8-one?
The InChIKey is RCODSEMSWGPCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N7O2/c1-2-11(12,13)5-20-6-7(18-15)16-9(14)17-8(6)19(3-4-21)10(20)22/h21H,2-5,15H2,1H3,(H3,14,16,17,18).
What are the key properties of 2-amino-7-(2,2-difluorobutyl)-6-hydrazinyl-9-(2-hydroxyethyl)purin-8-one?
2-amino-7-(2,2-difluorobutyl)-6-hydrazinyl-9-(2-hydroxyethyl)purin-8-one has a molecular weight of 317.30 g/mol, XLogP of -0.50, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-(2,2-difluorobutyl)-6-hydrazinyl-9-(2-hydroxyethyl)purin-8-one is sourced from PubChem (CID 162564163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).