CID 171529014

C19H18BN2O7P — CID 171529014

IUPAC—
SMILES[B][C@](O)(OP1OCc2cccc(C)c2O1)C1CCC(n2cc(C#C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C19H18BN2O7P/c1-3-12-9-22(18(24)21-17(12)23)15-8-7-14(27-15)19(20,25)29-30-26-10-13-6-4-5-11(2)16(13)28-30/h1,4-6,9,14-15,25H,7-8,10H2,2H3,(H,21,23,24)/t14?,15?,19-,30?/m1/s1
InChIKeyIZEWUJUVWRRRFG-JNWTXNCOSA-N
MW428.15 g/mol
LogP1.17
Rot. Bonds4

About CID 171529014

CID 171529014 (PubChem CID 171529014) has the molecular formula C19H18BN2O7P and a molecular weight of 428.15 g/mol.

Molecular Properties

Compound NameCID 171529014
PubChem CID171529014
Molecular FormulaC19H18BN2O7P
Molecular Weight428.15 g/mol
Exact Mass428.09
IUPAC Name—
SMILES[B][C@](O)(OP1OCc2cccc(C)c2O1)C1CCC(n2cc(C#C)c(=O)[nH]c2=O)O1
InChIInChI=1S/C19H18BN2O7P/c1-3-12-9-22(18(24)21-17(12)23)15-8-7-14(27-15)19(20,25)29-30-26-10-13-6-4-5-11(2)16(13)28-30/h1,4-6,9,14-15,25H,7-8,10H2,2H3,(H,21,23,24)/t14?,15?,19-,30?/m1/s1
InChIKeyIZEWUJUVWRRRFG-JNWTXNCOSA-N
XLogP1.17
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.15
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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 153342408
CID 153342408
CID 171528812
CID 171528812
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
1-[5-[(8-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 156804218
CID 171529083
CID 171529083
1-[5-[dihydroxy-[(6-methyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one;ethane;methanol
CID 156804159
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156803847
[[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane
CID 171528611
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
CID 156804258
CID 156804258

Frequently Asked Questions

What is the IUPAC name of CID 171529014?
The IUPAC name of CID 171529014 (CID 171529014) is not available.
What is the SMILES notation for CID 171529014?
The canonical SMILES for CID 171529014 is [B][C@](O)(OP1OCc2cccc(C)c2O1)C1CCC(n2cc(C#C)c(=O)[nH]c2=O)O1.
What is the InChIKey of CID 171529014?
The InChIKey is IZEWUJUVWRRRFG-JNWTXNCOSA-N. The full InChI is InChI=1S/C19H18BN2O7P/c1-3-12-9-22(18(24)21-17(12)23)15-8-7-14(27-15)19(20,25)29-30-26-10-13-6-4-5-11(2)16(13)28-30/h1,4-6,9,14-15,25H,7-8,10H2,2H3,(H,21,23,24)/t14?,15?,19-,30?/m1/s1.
What are the key properties of CID 171529014?
CID 171529014 has a molecular weight of 428.15 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171529014 is sourced from PubChem (CID 171529014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).