[(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid

C13H18BrN6O4P — CID 70148644

IUPAC[(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid
SMILESNc1nc(NC2CC2)c2ncn(C[C@H]3C[C@@H](P(=O)(O)O)O[C@@H]3Br)c2n1
InChIInChI=1S/C13H18BrN6O4P/c14-10-6(3-8(24-10)25(21,22)23)4-20-5-16-9-11(17-7-1-2-7)18-13(15)19-12(9)20/h5-8,10H,1-4H2,(H2,21,22,23)(H3,15,17,18,19)/t6-,8-,10+/m1/s1
InChIKeyDIJIADXCDZPKMV-YNEQXMIYSA-N
MW433.20 g/mol
LogP1.24
Rot. Bonds5

About [(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid

[(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid (PubChem CID 70148644) has the molecular formula C13H18BrN6O4P and a molecular weight of 433.20 g/mol. Its IUPAC name is [(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid
PubChem CID70148644
Molecular FormulaC13H18BrN6O4P
Molecular Weight433.20 g/mol
Exact Mass432.03
IUPAC Name[(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid
SMILESNc1nc(NC2CC2)c2ncn(C[C@H]3C[C@@H](P(=O)(O)O)O[C@@H]3Br)c2n1
InChIInChI=1S/C13H18BrN6O4P/c14-10-6(3-8(24-10)25(21,22)23)4-20-5-16-9-11(17-7-1-2-7)18-13(15)19-12(9)20/h5-8,10H,1-4H2,(H2,21,22,23)(H3,15,17,18,19)/t6-,8-,10+/m1/s1
InChIKeyDIJIADXCDZPKMV-YNEQXMIYSA-N
XLogP1.24
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.20
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,5R)-5-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]oxolan-2-yl]phosphonic acid
CID 70147461
[(2S,4R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-bromooxolan-2-yl]phosphonic acid
CID 10202127
[(2R,3R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]-3,4-dihydroxypentyl] dihydrogen phosphate
CID 90079247
[(2R,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-6-oxabicyclo[3.1.0]hexan-2-yl]methanol
CID 170455114
(4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-2-(hydroxymethyl)cyclopentan-1-ol
CID 54532575
6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine
CID 90869359
(2R)-2-[[2-amino-6-(cyclopropylamino)purin-9-yl]methoxy]pentane-1,3,4-triol
CID 71004119
[(2R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-methylideneoxolan-2-yl]phosphonic acid
CID 10291546
[(3S)-3-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopentyl]methanol
CID 156801983
9-[5-(aminomethyl)oxolan-2-yl]-6-N-cyclopropylpurine-2,6-diamine
CID 123996190
[(1S,2R)-2-[(2,6-diaminopurin-9-yl)methyl]cyclopentyl]methanol
CID 102426371
(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-phenoxyphosphoryl]amino]propanoic acid
CID 67522938

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid?
The IUPAC name of [(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid (CID 70148644) is [(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid.
What is the SMILES notation for [(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid?
The canonical SMILES for [(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid is Nc1nc(NC2CC2)c2ncn(C[C@H]3C[C@@H](P(=O)(O)O)O[C@@H]3Br)c2n1.
What is the InChIKey of [(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid?
The InChIKey is DIJIADXCDZPKMV-YNEQXMIYSA-N. The full InChI is InChI=1S/C13H18BrN6O4P/c14-10-6(3-8(24-10)25(21,22)23)4-20-5-16-9-11(17-7-1-2-7)18-13(15)19-12(9)20/h5-8,10H,1-4H2,(H2,21,22,23)(H3,15,17,18,19)/t6-,8-,10+/m1/s1.
What are the key properties of [(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid?
[(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid has a molecular weight of 433.20 g/mol, XLogP of 1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-4-[[2-amino-6-(cyclopropylamino)purin-9-yl]methyl]-5-bromooxolan-2-yl]phosphonic acid is sourced from PubChem (CID 70148644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).