[(3aR,4R,6R,6aS)-4-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methoxy-imidazol-1-ylphosphinate

C22H25BN7O7P — CID 136784484

IUPAC[(3aR,4R,6R,6aS)-4-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methoxy-imidazol-1-ylphosphinate
SMILESCN(C)c1nc2c(c(=O)[nH]1)n(C)c[n+]2[C@@H]1O[C@H](COP(=O)([O-])n2ccnc2)[C@H]2OB(c3ccccc3)O[C@H]21
InChIInChI=1S/C22H25BN7O7P/c1-27(2)22-25-19-16(20(31)26-22)28(3)13-30(19)21-18-17(36-23(37-18)14-7-5-4-6-8-14)15(35-21)11-34-38(32,33)29-10-9-24-12-29/h4-10,12-13,15,17-18,21H,11H2,1-3H3,(H-,25,26,31,32,33)/t15-,17-,18-,21-/m1/s1
InChIKeyBUJGLMPAEWHHBD-QTQZEZTPSA-N
MW541.27 g/mol
LogP-1.08
Rot. Bonds7

About [(3aR,4R,6R,6aS)-4-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methoxy-imidazol-1-ylphosphinate

[(3aR,4R,6R,6aS)-4-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methoxy-imidazol-1-ylphosphinate (PubChem CID 136784484) has the molecular formula C22H25BN7O7P and a molecular weight of 541.27 g/mol. Its IUPAC name is [(3aR,4R,6R,6aS)-4-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methoxy-imidazol-1-ylphosphinate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aS)-4-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methoxy-imidazol-1-ylphosphinate
PubChem CID136784484
Molecular FormulaC22H25BN7O7P
Molecular Weight541.27 g/mol
Exact Mass541.16
IUPAC Name[(3aR,4R,6R,6aS)-4-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methoxy-imidazol-1-ylphosphinate
SMILESCN(C)c1nc2c(c(=O)[nH]1)n(C)c[n+]2[C@@H]1O[C@H](COP(=O)([O-])n2ccnc2)[C@H]2OB(c3ccccc3)O[C@H]21
InChIInChI=1S/C22H25BN7O7P/c1-27(2)22-25-19-16(20(31)26-22)28(3)13-30(19)21-18-17(36-23(37-18)14-7-5-4-6-8-14)15(35-21)11-34-38(32,33)29-10-9-24-12-29/h4-10,12-13,15,17-18,21H,11H2,1-3H3,(H-,25,26,31,32,33)/t15-,17-,18-,21-/m1/s1
InChIKeyBUJGLMPAEWHHBD-QTQZEZTPSA-N
XLogP-1.08
TPSA152.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.27
LogP ≤ 5-1.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(3aR,4R,6R,6aS)-4-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methoxy-imidazol-1-ylphosphinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aS)-4-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methoxy-imidazol-1-ylphosphinate?
The IUPAC name of [(3aR,4R,6R,6aS)-4-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methoxy-imidazol-1-ylphosphinate (CID 136784484) is [(3aR,4R,6R,6aS)-4-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methoxy-imidazol-1-ylphosphinate.
What is the SMILES notation for [(3aR,4R,6R,6aS)-4-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methoxy-imidazol-1-ylphosphinate?
The canonical SMILES for [(3aR,4R,6R,6aS)-4-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methoxy-imidazol-1-ylphosphinate is CN(C)c1nc2c(c(=O)[nH]1)n(C)c[n+]2[C@@H]1O[C@H](COP(=O)([O-])n2ccnc2)[C@H]2OB(c3ccccc3)O[C@H]21.
What is the InChIKey of [(3aR,4R,6R,6aS)-4-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methoxy-imidazol-1-ylphosphinate?
The InChIKey is BUJGLMPAEWHHBD-QTQZEZTPSA-N. The full InChI is InChI=1S/C22H25BN7O7P/c1-27(2)22-25-19-16(20(31)26-22)28(3)13-30(19)21-18-17(36-23(37-18)14-7-5-4-6-8-14)15(35-21)11-34-38(32,33)29-10-9-24-12-29/h4-10,12-13,15,17-18,21H,11H2,1-3H3,(H-,25,26,31,32,33)/t15-,17-,18-,21-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aS)-4-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methoxy-imidazol-1-ylphosphinate?
[(3aR,4R,6R,6aS)-4-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methoxy-imidazol-1-ylphosphinate has a molecular weight of 541.27 g/mol, XLogP of -1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aS)-4-[2-(dimethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methoxy-imidazol-1-ylphosphinate is sourced from PubChem (CID 136784484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).