CID 90086092

C18H24BN5O7P+ — CID 90086092

IUPAC—
SMILES[B][P+]1(O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)CCC)ncnc43)C(OC(=O)CCC)[C@H]2O1
InChIInChI=1S/C18H24BN5O7P/c1-3-5-11(25)23-16-13-17(21-8-20-16)24(9-22-13)18-15(30-12(26)6-4-2)14-10(29-18)7-28-32(19,27)31-14/h8-10,14-15,18,27H,3-7H2,1-2H3,(H,20,21,23,25)/q+1/t10-,14+,15?,18-,32?/m1/s1
InChIKeyFNBMJKWBZMJKHO-XARQKZBBSA-N
MW464.20 g/mol
LogP1.43
Rot. Bonds7

About CID 90086092

CID 90086092 (PubChem CID 90086092) has the molecular formula C18H24BN5O7P+ and a molecular weight of 464.20 g/mol.

Molecular Properties

Compound NameCID 90086092
PubChem CID90086092
Molecular FormulaC18H24BN5O7P+
Molecular Weight464.20 g/mol
Exact Mass464.15
IUPAC Name—
SMILES[B][P+]1(O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)CCC)ncnc43)C(OC(=O)CCC)[C@H]2O1
InChIInChI=1S/C18H24BN5O7P/c1-3-5-11(25)23-16-13-17(21-8-20-16)24(9-22-13)18-15(30-12(26)6-4-2)14-10(29-18)7-28-32(19,27)31-14/h8-10,14-15,18,27H,3-7H2,1-2H3,(H,20,21,23,25)/q+1/t10-,14+,15?,18-,32?/m1/s1
InChIKeyFNBMJKWBZMJKHO-XARQKZBBSA-N
XLogP1.43
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.20
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze CID 90086092 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 123133966
CID 123133966
CID 90086095
CID 90086095
CID 90086112
CID 90086112
sodium N-[9-(7-butanoyloxy-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)purin-6-yl]butanimidate
CID 170843905
[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 98539505
CID 90086114
CID 90086114
[(2R,4S,5R)-2-(6-acetamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 157334297
[(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-7-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl] butanoate
CID 3036950
[(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate
CID 57153738
[(2R,3R,4R,5R)-2-[6-(carbamoylamino)purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] carbamate
CID 154418775
N-[9-(3-methoxy-5-propyloxolan-2-yl)purin-6-yl]-2-phenoxyacetamide
CID 91438087
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]acetamide
CID 177270494

Frequently Asked Questions

What is the IUPAC name of CID 90086092?
The IUPAC name of CID 90086092 (CID 90086092) is not available.
What is the SMILES notation for CID 90086092?
The canonical SMILES for CID 90086092 is [B][P+]1(O)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)CCC)ncnc43)C(OC(=O)CCC)[C@H]2O1.
What is the InChIKey of CID 90086092?
The InChIKey is FNBMJKWBZMJKHO-XARQKZBBSA-N. The full InChI is InChI=1S/C18H24BN5O7P/c1-3-5-11(25)23-16-13-17(21-8-20-16)24(9-22-13)18-15(30-12(26)6-4-2)14-10(29-18)7-28-32(19,27)31-14/h8-10,14-15,18,27H,3-7H2,1-2H3,(H,20,21,23,25)/q+1/t10-,14+,15?,18-,32?/m1/s1.
What are the key properties of CID 90086092?
CID 90086092 has a molecular weight of 464.20 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90086092 is sourced from PubChem (CID 90086092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).