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

C13H17BrN5O4P — CID 10202127

IUPAC[(2S,4R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-bromooxolan-2-yl]phosphonic acid
SMILESNc1nc(C2CC2)c2ncn(C[C@H]3O[C@@H](P(=O)(O)O)C[C@H]3Br)c2n1
InChIInChI=1S/C13H17BrN5O4P/c14-7-3-9(24(20,21)22)23-8(7)4-19-5-16-11-10(6-1-2-6)17-13(15)18-12(11)19/h5-9H,1-4H2,(H2,15,17,18)(H2,20,21,22)/t7-,8-,9+/m1/s1
InChIKeyUICFEUJMAWAICO-HLTSFMKQSA-N
MW418.19 g/mol
LogP1.34
Rot. Bonds4

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

[(2S,4R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-bromooxolan-2-yl]phosphonic acid (PubChem CID 10202127) has the molecular formula C13H17BrN5O4P and a molecular weight of 418.19 g/mol. Its IUPAC name is [(2S,4R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-bromooxolan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(2S,4R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-bromooxolan-2-yl]phosphonic acid
PubChem CID10202127
Molecular FormulaC13H17BrN5O4P
Molecular Weight418.19 g/mol
Exact Mass417.02
IUPAC Name[(2S,4R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-bromooxolan-2-yl]phosphonic acid
SMILESNc1nc(C2CC2)c2ncn(C[C@H]3O[C@@H](P(=O)(O)O)C[C@H]3Br)c2n1
InChIInChI=1S/C13H17BrN5O4P/c14-7-3-9(24(20,21)22)23-8(7)4-19-5-16-11-10(6-1-2-6)17-13(15)18-12(11)19/h5-9H,1-4H2,(H2,15,17,18)(H2,20,21,22)/t7-,8-,9+/m1/s1
InChIKeyUICFEUJMAWAICO-HLTSFMKQSA-N
XLogP1.34
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.19
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-bromooxolan-2-yl]phosphonic acid?
The IUPAC name of [(2S,4R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-bromooxolan-2-yl]phosphonic acid (CID 10202127) is [(2S,4R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-bromooxolan-2-yl]phosphonic acid.
What is the SMILES notation for [(2S,4R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-bromooxolan-2-yl]phosphonic acid?
The canonical SMILES for [(2S,4R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-bromooxolan-2-yl]phosphonic acid is Nc1nc(C2CC2)c2ncn(C[C@H]3O[C@@H](P(=O)(O)O)C[C@H]3Br)c2n1.
What is the InChIKey of [(2S,4R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-bromooxolan-2-yl]phosphonic acid?
The InChIKey is UICFEUJMAWAICO-HLTSFMKQSA-N. The full InChI is InChI=1S/C13H17BrN5O4P/c14-7-3-9(24(20,21)22)23-8(7)4-19-5-16-11-10(6-1-2-6)17-13(15)18-12(11)19/h5-9H,1-4H2,(H2,15,17,18)(H2,20,21,22)/t7-,8-,9+/m1/s1.
What are the key properties of [(2S,4R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-bromooxolan-2-yl]phosphonic acid?
[(2S,4R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-bromooxolan-2-yl]phosphonic acid has a molecular weight of 418.19 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-[(2-amino-6-cyclopropylpurin-9-yl)methyl]-4-bromooxolan-2-yl]phosphonic acid is sourced from PubChem (CID 10202127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).