CID 162143548

C29H57BN2O14P2 — CID 162143548

IUPAC—
SMILESC.C.CC(C)OC[C@H]1O[C@@H](c2c[nH]c(=O)[nH]c2=O)C[C@@H]1OP(=O)(O)OC(C)C.[B][C@H]1C[C@](C)(OP(=O)(O)OC(C)C)[C@@H](COC(C)C)O1
InChIInChI=1S/C15H25N2O8P.C12H24BO6P.2CH4/c1-8(2)22-7-13-12(25-26(20,21)24-9(3)4)5-11(23-13)10-6-16-15(19)17-14(10)18;1-8(2)16-7-10-12(5,6-11(13)17-10)19-20(14,15)18-9(3)4;;/h6,8-9,11-13H,5,7H2,1-4H3,(H,20,21)(H2,16,17,18,19);8-11H,6-7H2,1-5H3,(H,14,15);2*1H4/t11-,12+,13-;10-,11-,12+;;/m11../s1
InChIKeyNDNTXHQZCNURBE-FLVYLBJLSA-N
MW730.54 g/mol
LogP4.50
Rot. Bonds15

About CID 162143548

CID 162143548 (PubChem CID 162143548) has the molecular formula C29H57BN2O14P2 and a molecular weight of 730.54 g/mol.

Molecular Properties

Compound NameCID 162143548
PubChem CID162143548
Molecular FormulaC29H57BN2O14P2
Molecular Weight730.54 g/mol
Exact Mass730.34
IUPAC Name—
SMILESC.C.CC(C)OC[C@H]1O[C@@H](c2c[nH]c(=O)[nH]c2=O)C[C@@H]1OP(=O)(O)OC(C)C.[B][C@H]1C[C@](C)(OP(=O)(O)OC(C)C)[C@@H](COC(C)C)O1
InChIInChI=1S/C15H25N2O8P.C12H24BO6P.2CH4/c1-8(2)22-7-13-12(25-26(20,21)24-9(3)4)5-11(23-13)10-6-16-15(19)17-14(10)18;1-8(2)16-7-10-12(5,6-11(13)17-10)19-20(14,15)18-9(3)4;;/h6,8-9,11-13H,5,7H2,1-4H3,(H,20,21)(H2,16,17,18,19);8-11H,6-7H2,1-5H3,(H,14,15);2*1H4/t11-,12+,13-;10-,11-,12+;;/m11../s1
InChIKeyNDNTXHQZCNURBE-FLVYLBJLSA-N
XLogP4.50
TPSA214.16 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.54
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(5R)-5-(6-oxo-4-sulfanylidene-1H-1,3,5-triazin-3-ium-3-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate
CID 59783299
CID 20609290
CID 20609290
CID 59539992
CID 59539992
5-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 14056611
CID 23390102
CID 23390102
CID 159552777
CID 159552777
CID 90304851
CID 90304851
CID 59991582
CID 59991582
[(1S,3S)-2-hydroxy-3-methyl-5-propan-2-yloxycyclopentyl]methyl [(2R,5S)-5-methyl-2-(propan-2-yloxymethyl)oxolan-3-yl] hydrogen phosphate
CID 59925342
[(2R)-2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]-3-propan-2-yloxypropyl] propan-2-yl hydrogen phosphate;[(2R,5R)-5-(2,4-difluoro-5-methylphenyl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate;[(2R,5R)-5-(6-fluoro-4-methylbenzimidazol-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate;[(2R,5R)-5-(4-methylbenzimidazol-1-yl)-2-(propan-2-yloxymethyl)oxolan-3-yl] propan-2-yl hydrogen phosphate
CID 160599186
CID 59539991
CID 59539991
CID 59925402
CID 59925402

Frequently Asked Questions

What is the IUPAC name of CID 162143548?
The IUPAC name of CID 162143548 (CID 162143548) is not available.
What is the SMILES notation for CID 162143548?
The canonical SMILES for CID 162143548 is C.C.CC(C)OC[C@H]1O[C@@H](c2c[nH]c(=O)[nH]c2=O)C[C@@H]1OP(=O)(O)OC(C)C.[B][C@H]1C[C@](C)(OP(=O)(O)OC(C)C)[C@@H](COC(C)C)O1.
What is the InChIKey of CID 162143548?
The InChIKey is NDNTXHQZCNURBE-FLVYLBJLSA-N. The full InChI is InChI=1S/C15H25N2O8P.C12H24BO6P.2CH4/c1-8(2)22-7-13-12(25-26(20,21)24-9(3)4)5-11(23-13)10-6-16-15(19)17-14(10)18;1-8(2)16-7-10-12(5,6-11(13)17-10)19-20(14,15)18-9(3)4;;/h6,8-9,11-13H,5,7H2,1-4H3,(H,20,21)(H2,16,17,18,19);8-11H,6-7H2,1-5H3,(H,14,15);2*1H4/t11-,12+,13-;10-,11-,12+;;/m11../s1.
What are the key properties of CID 162143548?
CID 162143548 has a molecular weight of 730.54 g/mol, XLogP of 4.50, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162143548 is sourced from PubChem (CID 162143548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).