CID 153342408

C19H17B2N2O6PS — CID 153342408

IUPAC—
SMILES[B]C([B])(OP1OCc2cccc(OC)c2O1)C1CCC(n2cc(C#C)c(=O)[nH]c2=S)O1
InChIInChI=1S/C19H17B2N2O6PS/c1-3-11-9-23(18(31)22-17(11)24)15-8-7-14(27-15)19(20,21)29-30-26-10-12-5-4-6-13(25-2)16(12)28-30/h1,4-6,9,14-15H,7-8,10H2,2H3,(H,22,24,31)
InChIKeyZZTIUJPPIZUCRY-UHFFFAOYSA-N
MW454.02 g/mol
LogP2.42
Rot. Bonds5

About CID 153342408

CID 153342408 (PubChem CID 153342408) has the molecular formula C19H17B2N2O6PS and a molecular weight of 454.02 g/mol.

Molecular Properties

Compound NameCID 153342408
PubChem CID153342408
Molecular FormulaC19H17B2N2O6PS
Molecular Weight454.02 g/mol
Exact Mass454.07
IUPAC Name—
SMILES[B]C([B])(OP1OCc2cccc(OC)c2O1)C1CCC(n2cc(C#C)c(=O)[nH]c2=S)O1
InChIInChI=1S/C19H17B2N2O6PS/c1-3-11-9-23(18(31)22-17(11)24)15-8-7-14(27-15)19(20,21)29-30-26-10-12-5-4-6-13(25-2)16(12)28-30/h1,4-6,9,14-15H,7-8,10H2,2H3,(H,22,24,31)
InChIKeyZZTIUJPPIZUCRY-UHFFFAOYSA-N
XLogP2.42
TPSA83.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.02
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 171529014
CID 171529014
CID 171528812
CID 171528812
CID 156804258
CID 156804258
1-[5-[dihydroxy-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
CID 171528639
CID 171528801
CID 171528801
5-methyl-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342290
5-chloro-1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 153342415
[[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane
CID 171528611
1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 156804218
1-[5-[(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidine-5-carbaldehyde
CID 171529056
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156803847
1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
CID 153342256

Frequently Asked Questions

What is the IUPAC name of CID 153342408?
The IUPAC name of CID 153342408 (CID 153342408) is not available.
What is the SMILES notation for CID 153342408?
The canonical SMILES for CID 153342408 is [B]C([B])(OP1OCc2cccc(OC)c2O1)C1CCC(n2cc(C#C)c(=O)[nH]c2=S)O1.
What is the InChIKey of CID 153342408?
The InChIKey is ZZTIUJPPIZUCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17B2N2O6PS/c1-3-11-9-23(18(31)22-17(11)24)15-8-7-14(27-15)19(20,21)29-30-26-10-12-5-4-6-13(25-2)16(12)28-30/h1,4-6,9,14-15H,7-8,10H2,2H3,(H,22,24,31).
What are the key properties of CID 153342408?
CID 153342408 has a molecular weight of 454.02 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153342408 is sourced from PubChem (CID 153342408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).