CID 163567985

C23H27BFN9O7P2S — CID 163567985

IUPAC—
SMILES[B]P1(=O)CC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP(O)(=S)CC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O1
InChIInChI=1S/C23H27BFN9O7P2S/c24-42(36)5-2-11-17(13(25)22(38-11)33-9-32-15-19(27)29-7-30-21(15)33)41-43(37,44)6-3-12-18(40-42)16(35)23(39-12)34-8-31-14-10(26)1-4-28-20(14)34/h1,4,7-9,11-13,16-18,22-23,35H,2-3,5-6H2,(H2,26,28)(H,37,44)(H2,27,29,30)/t11-,12-,13?,16+,17+,18?,22-,23-,42?,43?/m1/s1
InChIKeySKGRNZLOXWFUDI-NRKUTENQSA-N
MW665.35 g/mol
LogP1.16
Rot. Bonds2

About CID 163567985

CID 163567985 (PubChem CID 163567985) has the molecular formula C23H27BFN9O7P2S and a molecular weight of 665.35 g/mol.

Molecular Properties

Compound NameCID 163567985
PubChem CID163567985
Molecular FormulaC23H27BFN9O7P2S
Molecular Weight665.35 g/mol
Exact Mass665.13
IUPAC Name—
SMILES[B]P1(=O)CC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP(O)(=S)CC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O1
InChIInChI=1S/C23H27BFN9O7P2S/c24-42(36)5-2-11-17(13(25)22(38-11)33-9-32-15-19(27)29-7-30-21(15)33)41-43(37,44)6-3-12-18(40-42)16(35)23(39-12)34-8-31-14-10(26)1-4-28-20(14)34/h1,4,7-9,11-13,16-18,22-23,35H,2-3,5-6H2,(H2,26,28)(H,37,44)(H2,27,29,30)/t11-,12-,13?,16+,17+,18?,22-,23-,42?,43?/m1/s1
InChIKeySKGRNZLOXWFUDI-NRKUTENQSA-N
XLogP1.16
TPSA220.80 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.35
LogP ≤ 51.16
H-Bond Donors ≤ 54
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 163567985?
The IUPAC name of CID 163567985 (CID 163567985) is not available.
What is the SMILES notation for CID 163567985?
The canonical SMILES for CID 163567985 is [B]P1(=O)CC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP(O)(=S)CC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2O1.
What is the InChIKey of CID 163567985?
The InChIKey is SKGRNZLOXWFUDI-NRKUTENQSA-N. The full InChI is InChI=1S/C23H27BFN9O7P2S/c24-42(36)5-2-11-17(13(25)22(38-11)33-9-32-15-19(27)29-7-30-21(15)33)41-43(37,44)6-3-12-18(40-42)16(35)23(39-12)34-8-31-14-10(26)1-4-28-20(14)34/h1,4,7-9,11-13,16-18,22-23,35H,2-3,5-6H2,(H2,26,28)(H,37,44)(H2,27,29,30)/t11-,12-,13?,16+,17+,18?,22-,23-,42?,43?/m1/s1.
What are the key properties of CID 163567985?
CID 163567985 has a molecular weight of 665.35 g/mol, XLogP of 1.16, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163567985 is sourced from PubChem (CID 163567985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).