[(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate

C11H15BrN5O6P — CID 153438407

IUPAC[(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OC[C@@H]1CC(O)[C@H](n2c(Br)nc3c(N)ncnc32)O1
InChIInChI=1S/C11H15BrN5O6P/c1-21-24(19,20)22-3-5-2-6(18)10(23-5)17-9-7(16-11(17)12)8(13)14-4-15-9/h4-6,10,18H,2-3H2,1H3,(H,19,20)(H2,13,14,15)/t5-,6?,10+/m0/s1
InChIKeyLMZNIWHNOSTXHW-GZRQHRFASA-N
MW424.15 g/mol
LogP0.58
Rot. Bonds5

About [(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate

[(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate (PubChem CID 153438407) has the molecular formula C11H15BrN5O6P and a molecular weight of 424.15 g/mol. Its IUPAC name is [(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
PubChem CID153438407
Molecular FormulaC11H15BrN5O6P
Molecular Weight424.15 g/mol
Exact Mass422.99
IUPAC Name[(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
SMILESCOP(=O)(O)OC[C@@H]1CC(O)[C@H](n2c(Br)nc3c(N)ncnc32)O1
InChIInChI=1S/C11H15BrN5O6P/c1-21-24(19,20)22-3-5-2-6(18)10(23-5)17-9-7(16-11(17)12)8(13)14-4-15-9/h4-6,10,18H,2-3H2,1H3,(H,19,20)(H2,13,14,15)/t5-,6?,10+/m0/s1
InChIKeyLMZNIWHNOSTXHW-GZRQHRFASA-N
XLogP0.58
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.15
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate 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-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy methyl hydrogen phosphate
CID 140738377
[[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10098543
[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 171905851
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 175689226
sodium [(2R,3S,5R)-5-(6-amino-8-bromopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 24824598
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
(2R,3S,5S)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 42531062
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol
CID 57272137

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate?
The IUPAC name of [(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate (CID 153438407) is [(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate.
What is the SMILES notation for [(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate?
The canonical SMILES for [(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate is COP(=O)(O)OC[C@@H]1CC(O)[C@H](n2c(Br)nc3c(N)ncnc32)O1.
What is the InChIKey of [(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate?
The InChIKey is LMZNIWHNOSTXHW-GZRQHRFASA-N. The full InChI is InChI=1S/C11H15BrN5O6P/c1-21-24(19,20)22-3-5-2-6(18)10(23-5)17-9-7(16-11(17)12)8(13)14-4-15-9/h4-6,10,18H,2-3H2,1H3,(H,19,20)(H2,13,14,15)/t5-,6?,10+/m0/s1.
What are the key properties of [(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate?
[(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate has a molecular weight of 424.15 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 153438407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).