CID 153342271

C9H12B2ClN2O6P — CID 153342271

IUPAC—
SMILES[B]COP(O)O.[B][C@@H]1CCC(n2cc(Cl)c(=O)[nH]c2=O)O1
InChIInChI=1S/C8H8BClN2O3.CH4BO3P/c9-5-1-2-6(15-5)12-3-4(10)7(13)11-8(12)14;2-1-5-6(3)4/h3,5-6H,1-2H2,(H,11,13,14);3-4H,1H2/t5-,6?;/m0./s1
InChIKeyNWKGSBXCJWYOGD-GNVLWMSISA-N
MW332.25 g/mol
LogP-0.67
Rot. Bonds3

About CID 153342271

CID 153342271 (PubChem CID 153342271) has the molecular formula C9H12B2ClN2O6P and a molecular weight of 332.25 g/mol.

Molecular Properties

Compound NameCID 153342271
PubChem CID153342271
Molecular FormulaC9H12B2ClN2O6P
Molecular Weight332.25 g/mol
Exact Mass332.03
IUPAC Name—
SMILES[B]COP(O)O.[B][C@@H]1CCC(n2cc(Cl)c(=O)[nH]c2=O)O1
InChIInChI=1S/C8H8BClN2O3.CH4BO3P/c9-5-1-2-6(15-5)12-3-4(10)7(13)11-8(12)14;2-1-5-6(3)4/h3,5-6H,1-2H2,(H,11,13,14);3-4H,1H2/t5-,6?;/m0./s1
InChIKeyNWKGSBXCJWYOGD-GNVLWMSISA-N
XLogP-0.67
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 153342045
CID 153342045
5-chloro-1-[(2R,5S)-5-[fluoro(hydroxy)methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 69173347
CID 171528801
CID 171528801
CID 171528845
CID 171528845
5-chloro-1-[(2S,5S)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57172100
1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
CID 121487278
5-chloro-1-[(2R,4S,5R)-5-[deuterio(hydroxy)methyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 121487302
1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
CID 14430116
(2S,3S,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
CID 178018301
CID 156804290
CID 156804290
5-chloro-1-[(2S)-2,3-dihydrofuran-2-yl]pyrimidine-2,4-dione
CID 178018403
[5-(5-chloro-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium
CID 156803950

Frequently Asked Questions

What is the IUPAC name of CID 153342271?
The IUPAC name of CID 153342271 (CID 153342271) is not available.
What is the SMILES notation for CID 153342271?
The canonical SMILES for CID 153342271 is [B]COP(O)O.[B][C@@H]1CCC(n2cc(Cl)c(=O)[nH]c2=O)O1.
What is the InChIKey of CID 153342271?
The InChIKey is NWKGSBXCJWYOGD-GNVLWMSISA-N. The full InChI is InChI=1S/C8H8BClN2O3.CH4BO3P/c9-5-1-2-6(15-5)12-3-4(10)7(13)11-8(12)14;2-1-5-6(3)4/h3,5-6H,1-2H2,(H,11,13,14);3-4H,1H2/t5-,6?;/m0./s1.
What are the key properties of CID 153342271?
CID 153342271 has a molecular weight of 332.25 g/mol, XLogP of -0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153342271 is sourced from PubChem (CID 153342271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).