CID 171529029

C20H24BN2O7P — CID 171529029

IUPAC—
SMILESCc1cc(C)c2c(c1)COP(OCO)O2.[B][C@H](CCn1cc(C#C)c(=O)[nH]c1=O)OC
InChIInChI=1S/C10H11BN2O3.C10H13O4P/c1-3-7-6-13(5-4-8(11)16-2)10(15)12-9(7)14;1-7-3-8(2)10-9(4-7)5-12-15(14-10)13-6-11/h1,6,8H,4-5H2,2H3,(H,12,14,15);3-4,11H,5-6H2,1-2H3/t8-;/m0./s1
InChIKeyYROYFBYEKZWHJM-QRPNPIFTSA-N
MW446.21 g/mol
LogP1.45
Rot. Bonds6

About CID 171529029

CID 171529029 (PubChem CID 171529029) has the molecular formula C20H24BN2O7P and a molecular weight of 446.21 g/mol.

Molecular Properties

Compound NameCID 171529029
PubChem CID171529029
Molecular FormulaC20H24BN2O7P
Molecular Weight446.21 g/mol
Exact Mass446.14
IUPAC Name—
SMILESCc1cc(C)c2c(c1)COP(OCO)O2.[B][C@H](CCn1cc(C#C)c(=O)[nH]c1=O)OC
InChIInChI=1S/C10H11BN2O3.C10H13O4P/c1-3-7-6-13(5-4-8(11)16-2)10(15)12-9(7)14;1-7-3-8(2)10-9(4-7)5-12-15(14-10)13-6-11/h1,6,8H,4-5H2,2H3,(H,12,14,15);3-4,11H,5-6H2,1-2H3/t8-;/m0./s1
InChIKeyYROYFBYEKZWHJM-QRPNPIFTSA-N
XLogP1.45
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.21
LogP ≤ 51.45
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-[3-(hydroxymethyl)-4-[(8-methyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxy]butyl]-5-methyl-pyrimidine-2,4-dione
CID 513230
1-[[1-(hydroxymethyl)-2-[(8-methyl-2-oxo-4H-1,3,2$l^{5}-benzodioxaphosphinin-2-yl)oxy]ethoxy]methyl]-5-methyl-pyrimidine-2,4-dione
CID 513229
CID 153342111
CID 153342111
CID 153342128
CID 153342128
CID 153342243
CID 153342243
1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4,4-dihydroxy-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione
CID 156803802
1-[4-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-3-methoxybutyl]-5-ethynylpyrimidine-2,4-dione
CID 156804009
[1-[(6,8-ditert-butyl-5-fluoro-4H-1,3,2-benzodioxaphosphinin-2-yl)oxy]-4-(5-ethynyl-2,4-dioxopyrimidin-1-yl)butan-2-yl] hypofluorite
CID 171528944
CID 153341896
CID 153341896
(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;5-fluoro-1-[(3S)-3-hydroxy-3-methoxypropyl]-2-sulfanylidenepyrimidin-4-one
CID 153341968
(6,8-dimethyl-4H-1,3,2-benzodioxaphosphinin-2-yl)oxymethanol;1-[(3S)-3-hydroxy-3-methoxypropyl]-2-sulfanylidenepyrimidin-4-one
CID 153342031
5-ethynyl-1-[(3S)-3-[fluoro(methyl)boranyl]oxy-3-hydroxypropyl]pyrimidine-2,4-dione;(8-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethanol
CID 153342051

Frequently Asked Questions

What is the IUPAC name of CID 171529029?
The IUPAC name of CID 171529029 (CID 171529029) is not available.
What is the SMILES notation for CID 171529029?
The canonical SMILES for CID 171529029 is Cc1cc(C)c2c(c1)COP(OCO)O2.[B][C@H](CCn1cc(C#C)c(=O)[nH]c1=O)OC.
What is the InChIKey of CID 171529029?
The InChIKey is YROYFBYEKZWHJM-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H11BN2O3.C10H13O4P/c1-3-7-6-13(5-4-8(11)16-2)10(15)12-9(7)14;1-7-3-8(2)10-9(4-7)5-12-15(14-10)13-6-11/h1,6,8H,4-5H2,2H3,(H,12,14,15);3-4,11H,5-6H2,1-2H3/t8-;/m0./s1.
What are the key properties of CID 171529029?
CID 171529029 has a molecular weight of 446.21 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171529029 is sourced from PubChem (CID 171529029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).