CID 174195137

C35H42BF2N9O11P2S — CID 174195137

IUPAC—
SMILES[B][P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](F)[C@@H]2O[P@](=O)(SCc2ccc(COCCOCCOCC)cc2)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIInChI=1S/C35H42BF2N9O11P2S/c1-2-50-9-10-51-11-12-52-13-20-3-5-21(6-4-20)16-61-60(49)54-15-24-29(25(37)34(56-24)47-19-45-28-31(40)42-17-43-33(28)47)57-59(36,48)53-14-23-30(58-60)26(38)35(55-23)46-18-44-27-22(39)7-8-41-32(27)46/h3-8,17-19,23-26,29-30,34-35H,2,9-16H2,1H3,(H2,39,41)(H2,40,42,43)/t23-,24-,25-,26-,29-,30-,34-,35-,59-,60-/m1/s1
InChIKeyBVBYMUNCZLYHBL-IGTXWXBLSA-N
MW907.60 g/mol
LogP4.61
Rot. Bonds14

About CID 174195137

CID 174195137 (PubChem CID 174195137) has the molecular formula C35H42BF2N9O11P2S and a molecular weight of 907.60 g/mol.

Molecular Properties

Compound NameCID 174195137
PubChem CID174195137
Molecular FormulaC35H42BF2N9O11P2S
Molecular Weight907.60 g/mol
Exact Mass907.23
IUPAC Name—
SMILES[B][P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](F)[C@@H]2O[P@](=O)(SCc2ccc(COCCOCCOCC)cc2)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1
InChIInChI=1S/C35H42BF2N9O11P2S/c1-2-50-9-10-51-11-12-52-13-20-3-5-21(6-4-20)16-61-60(49)54-15-24-29(25(37)34(56-24)47-19-45-28-31(40)42-17-43-33(28)47)57-59(36,48)53-14-23-30(58-60)26(38)35(55-23)46-18-44-27-22(39)7-8-41-32(27)46/h3-8,17-19,23-26,29-30,34-35H,2,9-16H2,1H3,(H2,39,41)(H2,40,42,43)/t23-,24-,25-,26-,29-,30-,34-,35-,59-,60-/m1/s1
InChIKeyBVBYMUNCZLYHBL-IGTXWXBLSA-N
XLogP4.61
TPSA243.56 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.60
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 174195137?
The IUPAC name of CID 174195137 (CID 174195137) is not available.
What is the SMILES notation for CID 174195137?
The canonical SMILES for CID 174195137 is [B][P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](F)[C@@H]2O[P@](=O)(SCc2ccc(COCCOCCOCC)cc2)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](F)[C@@H]2O1.
What is the InChIKey of CID 174195137?
The InChIKey is BVBYMUNCZLYHBL-IGTXWXBLSA-N. The full InChI is InChI=1S/C35H42BF2N9O11P2S/c1-2-50-9-10-51-11-12-52-13-20-3-5-21(6-4-20)16-61-60(49)54-15-24-29(25(37)34(56-24)47-19-45-28-31(40)42-17-43-33(28)47)57-59(36,48)53-14-23-30(58-60)26(38)35(55-23)46-18-44-27-22(39)7-8-41-32(27)46/h3-8,17-19,23-26,29-30,34-35H,2,9-16H2,1H3,(H2,39,41)(H2,40,42,43)/t23-,24-,25-,26-,29-,30-,34-,35-,59-,60-/m1/s1.
What are the key properties of CID 174195137?
CID 174195137 has a molecular weight of 907.60 g/mol, XLogP of 4.61, 14 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174195137 is sourced from PubChem (CID 174195137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).