CID 102412485

C40H57N3O14P2+ — CID 102412485

IUPAC—
SMILESCCCCCCCC(=O)Oc1ccc(CO[P+]([O-])(OCc2ccc(OC(=[O+])CCCCCCC)cc2)O[P+]([O-])(ON)OC[C@@H]2CC[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1
InChIInChI=1S/C40H57N3O14P2/c1-4-6-8-10-12-14-37(44)54-33-20-16-31(17-21-33)27-50-58(48,51-28-32-18-22-34(23-19-32)55-38(45)15-13-11-9-7-5-2)57-59(49,56-41)52-29-35-24-25-36(53-35)43-26-30(3)39(46)42-40(43)47/h16-23,26,35-36H,4-15,24-25,27-29,41H2,1-3H3,(H,42,46,47)/q+1/t35-,36+,59?/m0/s1
InChIKeyBYBUSJOVNOTKEC-BLAYNGGHSA-N
MW865.85 g/mol
LogP6.49
Rot. Bonds27

About CID 102412485

CID 102412485 (PubChem CID 102412485) has the molecular formula C40H57N3O14P2+ and a molecular weight of 865.85 g/mol.

Molecular Properties

Compound NameCID 102412485
PubChem CID102412485
Molecular FormulaC40H57N3O14P2+
Molecular Weight865.85 g/mol
Exact Mass865.33
IUPAC Name—
SMILESCCCCCCCC(=O)Oc1ccc(CO[P+]([O-])(OCc2ccc(OC(=[O+])CCCCCCC)cc2)O[P+]([O-])(ON)OC[C@@H]2CC[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1
InChIInChI=1S/C40H57N3O14P2/c1-4-6-8-10-12-14-37(44)54-33-20-16-31(17-21-33)27-50-58(48,51-28-32-18-22-34(23-19-32)55-38(45)15-13-11-9-7-5-2)57-59(49,56-41)52-29-35-24-25-36(53-35)43-26-30(3)39(46)42-40(43)47/h16-23,26,35-36H,4-15,24-25,27-29,41H2,1-3H3,(H,42,46,47)/q+1/t35-,36+,59?/m0/s1
InChIKeyBYBUSJOVNOTKEC-BLAYNGGHSA-N
XLogP6.49
TPSA237.81 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.85
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 102412482
CID 102412482
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propanoate
CID 67831429
[4-[[(4-acetyloxyphenyl)methoxy-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphoryl]oxymethyl]phenyl] octanoate
CID 122183306
[4-[[(4-dodecanoyloxyphenyl)methoxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxymethyl]phenyl] dodecanoate
CID 86577847
bis[(4-hexadecanoyloxyphenyl)methoxy]phosphoryl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl phosphate;tetrabutylazanium
CID 86302426
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 164881982
[4-[[[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxymethyl]phenyl] decanoate
CID 122183298
CID 100938790
CID 100938790
[4-[[hydroxy-[hydroxy-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-[(4-pentanoyloxyphenyl)methoxy]phosphoryl]oxyphenyl] pentadecanoate
CID 165413739
1-[(2R,5S)-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164835448
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 170193041
methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium
CID 142985854

Frequently Asked Questions

What is the IUPAC name of CID 102412485?
The IUPAC name of CID 102412485 (CID 102412485) is not available.
What is the SMILES notation for CID 102412485?
The canonical SMILES for CID 102412485 is CCCCCCCC(=O)Oc1ccc(CO[P+]([O-])(OCc2ccc(OC(=[O+])CCCCCCC)cc2)O[P+]([O-])(ON)OC[C@@H]2CC[C@H](n3cc(C)c(=O)[nH]c3=O)O2)cc1.
What is the InChIKey of CID 102412485?
The InChIKey is BYBUSJOVNOTKEC-BLAYNGGHSA-N. The full InChI is InChI=1S/C40H57N3O14P2/c1-4-6-8-10-12-14-37(44)54-33-20-16-31(17-21-33)27-50-58(48,51-28-32-18-22-34(23-19-32)55-38(45)15-13-11-9-7-5-2)57-59(49,56-41)52-29-35-24-25-36(53-35)43-26-30(3)39(46)42-40(43)47/h16-23,26,35-36H,4-15,24-25,27-29,41H2,1-3H3,(H,42,46,47)/q+1/t35-,36+,59?/m0/s1.
What are the key properties of CID 102412485?
CID 102412485 has a molecular weight of 865.85 g/mol, XLogP of 6.49, 27 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102412485 is sourced from PubChem (CID 102412485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).