CID 90167538

C22H45BO9P2 — CID 90167538

IUPAC—
SMILES[B][C@@H]1O[C@H](CC(CC)(CC)OP(C)(=O)[C@](C)(CC)C(C)(C)OP(=O)(O)[C@@](C)(O)CC)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H45BO9P2/c1-10-20(7,19(5,6)31-34(28,29)21(8,26)11-2)33(9,27)32-22(12-3,13-4)14-15-16(24)17(25)18(23)30-15/h15-18,24-26H,10-14H2,1-9H3,(H,28,29)/t15-,16-,17-,18-,20-,21-,33?/m1/s1
InChIKeyQDLISQAFRCMHHF-ZGFNBITMSA-N
MW526.35 g/mol
LogP3.74
Rot. Bonds13

About CID 90167538

CID 90167538 (PubChem CID 90167538) has the molecular formula C22H45BO9P2 and a molecular weight of 526.35 g/mol.

Molecular Properties

Compound NameCID 90167538
PubChem CID90167538
Molecular FormulaC22H45BO9P2
Molecular Weight526.35 g/mol
Exact Mass526.26
IUPAC Name—
SMILES[B][C@@H]1O[C@H](CC(CC)(CC)OP(C)(=O)[C@](C)(CC)C(C)(C)OP(=O)(O)[C@@](C)(O)CC)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H45BO9P2/c1-10-20(7,19(5,6)31-34(28,29)21(8,26)11-2)33(9,27)32-22(12-3,13-4)14-15-16(24)17(25)18(23)30-15/h15-18,24-26H,10-14H2,1-9H3,(H,28,29)/t15-,16-,17-,18-,20-,21-,33?/m1/s1
InChIKeyQDLISQAFRCMHHF-ZGFNBITMSA-N
XLogP3.74
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.35
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 90167538 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 163774685
CID 163774685
3-[[5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123560140
3-[[5-(5-fluoro-6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123429839
3-[[(3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 146606599
[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-[(2R)-2-hydroxybutan-2-yl]phosphinic acid
CID 90382597
3-[[5-(7-fluoro-2,8-dioxo-9H-pyrimido[1,2-a]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123330177
[1-[(2R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-pyridin-3-yl)oxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544719
[1-[(2R,3S,4R,5S)-5-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-3,4-dihydroxyoxolan-2-yl]-2-fluorobutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 90165276
3-[[4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopentyl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123746901
2-[hydroxy(2-hydroxybutan-2-yl)phosphoryl]oxybutan-2-ylphosphonic acid
CID 174192214
CID 20778751
CID 20778751
[1-[(2R,4S,5S)-5-(2-fluoro-5-methyl-6-oxo-1H-pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544799

Frequently Asked Questions

What is the IUPAC name of CID 90167538?
The IUPAC name of CID 90167538 (CID 90167538) is not available.
What is the SMILES notation for CID 90167538?
The canonical SMILES for CID 90167538 is [B][C@@H]1O[C@H](CC(CC)(CC)OP(C)(=O)[C@](C)(CC)C(C)(C)OP(=O)(O)[C@@](C)(O)CC)[C@@H](O)[C@H]1O.
What is the InChIKey of CID 90167538?
The InChIKey is QDLISQAFRCMHHF-ZGFNBITMSA-N. The full InChI is InChI=1S/C22H45BO9P2/c1-10-20(7,19(5,6)31-34(28,29)21(8,26)11-2)33(9,27)32-22(12-3,13-4)14-15-16(24)17(25)18(23)30-15/h15-18,24-26H,10-14H2,1-9H3,(H,28,29)/t15-,16-,17-,18-,20-,21-,33?/m1/s1.
What are the key properties of CID 90167538?
CID 90167538 has a molecular weight of 526.35 g/mol, XLogP of 3.74, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90167538 is sourced from PubChem (CID 90167538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).