[[(5R)-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid

C11H14BrClN4O5P2 — CID 174101776

IUPAC[[(5R)-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
SMILESOP(O)CP(O)OCC1CC[C@H](n2cnc3c(Cl)nc(Br)nc32)O1
InChIInChI=1S/C11H14BrClN4O5P2/c12-11-15-9(13)8-10(16-11)17(4-14-8)7-2-1-6(22-7)3-21-24(20)5-23(18)19/h4,6-7,18-20H,1-3,5H2/t6?,7-,24?/m1/s1
InChIKeyBCFZTYZFGBMLOE-CIPGYVIBSA-N
MW459.56 g/mol
LogP2.49
Rot. Bonds6

About [[(5R)-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid

[[(5R)-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid (PubChem CID 174101776) has the molecular formula C11H14BrClN4O5P2 and a molecular weight of 459.56 g/mol. Its IUPAC name is [[(5R)-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid.

Molecular Properties

Compound Name[[(5R)-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
PubChem CID174101776
Molecular FormulaC11H14BrClN4O5P2
Molecular Weight459.56 g/mol
Exact Mass457.93
IUPAC Name[[(5R)-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
SMILESOP(O)CP(O)OCC1CC[C@H](n2cnc3c(Cl)nc(Br)nc32)O1
InChIInChI=1S/C11H14BrClN4O5P2/c12-11-15-9(13)8-10(16-11)17(4-14-8)7-2-1-6(22-7)3-21-24(20)5-23(18)19/h4,6-7,18-20H,1-3,5H2/t6?,7-,24?/m1/s1
InChIKeyBCFZTYZFGBMLOE-CIPGYVIBSA-N
XLogP2.49
TPSA122.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-9-[5-(methoxymethyl)oxolan-2-yl]purine-2-carbonitrile
CID 142057191
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid
CID 170608283
2-[[(2S)-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methoxy]-2-phosphonoacetic acid;methanol
CID 144952503
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphite
CID 138569278
6-chloro-9-[5-(prop-2-ynoxymethyl)oxolan-2-yl]purine
CID 142875087
[[5-[2-chloro-4-(cyclohexylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
CID 155228233
5,7-dichloro-3-[(2S,5S)-5-[(4-methylphenoxy)methyl]oxolan-2-yl]imidazo[4,5-b]pyridine
CID 11740365
[(2S,5R)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methoxyphosphonamidous acid
CID 154927053
9-[(2S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-chloropurin-6-amine
CID 11101039
acetylene;[5-(6-amino-2-chloropurin-9-yl)oxolan-2-yl]methanol
CID 163227421
2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid
CID 156543905
[[5-[2-chloro-4-[(4-methoxycyclohexyl)amino]imidazo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid
CID 155228260

Frequently Asked Questions

What is the IUPAC name of [[(5R)-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?
The IUPAC name of [[(5R)-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid (CID 174101776) is [[(5R)-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid.
What is the SMILES notation for [[(5R)-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?
The canonical SMILES for [[(5R)-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid is OP(O)CP(O)OCC1CC[C@H](n2cnc3c(Cl)nc(Br)nc32)O1.
What is the InChIKey of [[(5R)-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?
The InChIKey is BCFZTYZFGBMLOE-CIPGYVIBSA-N. The full InChI is InChI=1S/C11H14BrClN4O5P2/c12-11-15-9(13)8-10(16-11)17(4-14-8)7-2-1-6(22-7)3-21-24(20)5-23(18)19/h4,6-7,18-20H,1-3,5H2/t6?,7-,24?/m1/s1.
What are the key properties of [[(5R)-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid?
[[(5R)-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid has a molecular weight of 459.56 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(5R)-5-(2-bromo-6-chloropurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphanyl]methylphosphonous acid is sourced from PubChem (CID 174101776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).