CID 163934580

C23H26B2FN9O7P2 — CID 163934580

IUPAC—
SMILES[B]P1(=O)CC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP([B])(=O)CC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O1
InChIInChI=1S/C23H26B2FN9O7P2/c24-43(37)6-3-12-18(16(36)23(40-12)35-8-32-14-10(27)1-4-29-20(14)35)42-44(25,38)5-2-11-17(41-43)13(26)22(39-11)34-9-33-15-19(28)30-7-31-21(15)34/h1,4,7-9,11-13,16-18,22-23,36H,2-3,5-6H2,(H2,27,29)(H2,28,30,31)/t11-,12-,13?,16+,17+,18?,22-,23-,43?,44?/m1/s1
InChIKeyCBOKZIKBEOLKSN-CYJGTXHPSA-N
MW643.09 g/mol
LogP1.22
Rot. Bonds2

About CID 163934580

CID 163934580 (PubChem CID 163934580) has the molecular formula C23H26B2FN9O7P2 and a molecular weight of 643.09 g/mol.

Molecular Properties

Compound NameCID 163934580
PubChem CID163934580
Molecular FormulaC23H26B2FN9O7P2
Molecular Weight643.09 g/mol
Exact Mass643.16
IUPAC Name—
SMILES[B]P1(=O)CC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP([B])(=O)CC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O1
InChIInChI=1S/C23H26B2FN9O7P2/c24-43(37)6-3-12-18(16(36)23(40-12)35-8-32-14-10(27)1-4-29-20(14)35)42-44(25,38)5-2-11-17(41-43)13(26)22(39-11)34-9-33-15-19(28)30-7-31-21(15)34/h1,4,7-9,11-13,16-18,22-23,36H,2-3,5-6H2,(H2,27,29)(H2,28,30,31)/t11-,12-,13?,16+,17+,18?,22-,23-,43?,44?/m1/s1
InChIKeyCBOKZIKBEOLKSN-CYJGTXHPSA-N
XLogP1.22
TPSA217.64 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.09
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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 163934580?
The IUPAC name of CID 163934580 (CID 163934580) is not available.
What is the SMILES notation for CID 163934580?
The canonical SMILES for CID 163934580 is [B]P1(=O)CC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP([B])(=O)CC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O1.
What is the InChIKey of CID 163934580?
The InChIKey is CBOKZIKBEOLKSN-CYJGTXHPSA-N. The full InChI is InChI=1S/C23H26B2FN9O7P2/c24-43(37)6-3-12-18(16(36)23(40-12)35-8-32-14-10(27)1-4-29-20(14)35)42-44(25,38)5-2-11-17(41-43)13(26)22(39-11)34-9-33-15-19(28)30-7-31-21(15)34/h1,4,7-9,11-13,16-18,22-23,36H,2-3,5-6H2,(H2,27,29)(H2,28,30,31)/t11-,12-,13?,16+,17+,18?,22-,23-,43?,44?/m1/s1.
What are the key properties of CID 163934580?
CID 163934580 has a molecular weight of 643.09 g/mol, XLogP of 1.22, 2 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163934580 is sourced from PubChem (CID 163934580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).