CID 90088685

C12H17BN4O5P+ — CID 90088685

IUPAC—
SMILES[B][P+]1(O)OC[C@H](C)O[C@@H](n2ccc3c(N)ncnc32)[C@@H](O)CO1
InChIInChI=1S/C12H17BN4O5P/c1-7-4-20-23(13,19)21-5-9(18)12(22-7)17-3-2-8-10(14)15-6-16-11(8)17/h2-3,6-7,9,12,18-19H,4-5H2,1H3,(H2,14,15,16)/q+1/t7-,9-,12+,23?/m0/s1
InChIKeyVPKWGCQIBGUXKI-YWRBCLSYSA-N
MW339.08 g/mol
LogP0.16
Rot. Bonds1

About CID 90088685

CID 90088685 (PubChem CID 90088685) has the molecular formula C12H17BN4O5P+ and a molecular weight of 339.08 g/mol.

Molecular Properties

Compound NameCID 90088685
PubChem CID90088685
Molecular FormulaC12H17BN4O5P+
Molecular Weight339.08 g/mol
Exact Mass339.10
IUPAC Name—
SMILES[B][P+]1(O)OC[C@H](C)O[C@@H](n2ccc3c(N)ncnc32)[C@@H](O)CO1
InChIInChI=1S/C12H17BN4O5P/c1-7-4-20-23(13,19)21-5-9(18)12(22-7)17-3-2-8-10(14)15-6-16-11(8)17/h2-3,6-7,9,12,18-19H,4-5H2,1H3,(H2,14,15,16)/q+1/t7-,9-,12+,23?/m0/s1
InChIKeyVPKWGCQIBGUXKI-YWRBCLSYSA-N
XLogP0.16
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.08
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 90088685?
The IUPAC name of CID 90088685 (CID 90088685) is not available.
What is the SMILES notation for CID 90088685?
The canonical SMILES for CID 90088685 is [B][P+]1(O)OC[C@H](C)O[C@@H](n2ccc3c(N)ncnc32)[C@@H](O)CO1.
What is the InChIKey of CID 90088685?
The InChIKey is VPKWGCQIBGUXKI-YWRBCLSYSA-N. The full InChI is InChI=1S/C12H17BN4O5P/c1-7-4-20-23(13,19)21-5-9(18)12(22-7)17-3-2-8-10(14)15-6-16-11(8)17/h2-3,6-7,9,12,18-19H,4-5H2,1H3,(H2,14,15,16)/q+1/t7-,9-,12+,23?/m0/s1.
What are the key properties of CID 90088685?
CID 90088685 has a molecular weight of 339.08 g/mol, XLogP of 0.16, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90088685 is sourced from PubChem (CID 90088685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).