CID 174062918

C21H22BN10O11P2+ — CID 174062918

IUPAC—
SMILES[B]P1(=O)OCC23COC(C2O[P+](=O)OCC4C(C(O1)C(O4)N5C=NC6=C5N=C(NC6=O)N)O)C(O3)N7C=NC8=C(N=CN=C87)N
InChIInChI=1S/C21H21BN10O11P2/c22-45(36)39-3-21-2-37-12(19(41-21)31-5-27-8-14(23)25-4-26-15(8)31)13(21)42-44(35)38-1-7-10(33)11(43-45)18(40-7)32-6-28-9-16(32)29-20(24)30-17(9)34/h4-7,10-13,18-19,33H,1-3H2,(H4-,23,24,25,26,29,30,34)/p+1
InChIKeyNENHCEAWLFHBEQ-UHFFFAOYSA-O
MW663.20 g/mol
LogP—
Rot. Bonds2

About CID 174062918

CID 174062918 (PubChem CID 174062918) has the molecular formula C21H22BN10O11P2+ and a molecular weight of 663.20 g/mol.

Molecular Properties

Compound NameCID 174062918
PubChem CID174062918
Molecular FormulaC21H22BN10O11P2+
Molecular Weight663.20 g/mol
Exact Mass663.10
IUPAC Name—
SMILES[B]P1(=O)OCC23COC(C2O[P+](=O)OCC4C(C(O1)C(O4)N5C=NC6=C5N=C(NC6=O)N)O)C(O3)N7C=NC8=C(N=CN=C87)N
InChIInChI=1S/C21H21BN10O11P2/c22-45(36)39-3-21-2-37-12(19(41-21)31-5-27-8-14(23)25-4-26-15(8)31)13(21)42-44(35)38-1-7-10(33)11(43-45)18(40-7)32-6-28-9-16(32)29-20(24)30-17(9)34/h4-7,10-13,18-19,33H,1-3H2,(H4-,23,24,25,26,29,30,34)/p+1
InChIKeyNENHCEAWLFHBEQ-UHFFFAOYSA-O
XLogP—
TPSA274.00 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms45
Complexity1330

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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 174062918?
The IUPAC name of CID 174062918 (CID 174062918) is not available.
What is the SMILES notation for CID 174062918?
The canonical SMILES for CID 174062918 is [B]P1(=O)OCC23COC(C2O[P+](=O)OCC4C(C(O1)C(O4)N5C=NC6=C5N=C(NC6=O)N)O)C(O3)N7C=NC8=C(N=CN=C87)N.
What is the InChIKey of CID 174062918?
The InChIKey is NENHCEAWLFHBEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21BN10O11P2/c22-45(36)39-3-21-2-37-12(19(41-21)31-5-27-8-14(23)25-4-26-15(8)31)13(21)42-44(35)38-1-7-10(33)11(43-45)18(40-7)32-6-28-9-16(32)29-20(24)30-17(9)34/h4-7,10-13,18-19,33H,1-3H2,(H4-,23,24,25,26,29,30,34)/p+1.
What are the key properties of CID 174062918?
CID 174062918 has a molecular weight of 663.20 g/mol, XLogP of not available, 2 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174062918 is sourced from PubChem (CID 174062918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).