CID 131864701

C18H26NNaO16P — CID 131864701

IUPAC—
SMILESO=[N+]([O-])c1ccc(OC2OC(COP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)cc1.[Na]
InChIInChI=1S/C18H26NO16P.Na/c20-5-9-11(21)13(23)16(26)18(33-9)35-36(29,30)31-6-10-12(22)14(24)15(25)17(34-10)32-8-3-1-7(2-4-8)19(27)28;/h1-4,9-18,20-26H,5-6H2,(H,29,30);
InChIKeyIDZAUULRQLIPGI-UHFFFAOYSA-N
MW566.36 g/mol
LogP-3.67
Rot. Bonds9

About CID 131864701

CID 131864701 (PubChem CID 131864701) has the molecular formula C18H26NNaO16P and a molecular weight of 566.36 g/mol.

Molecular Properties

Compound NameCID 131864701
PubChem CID131864701
Molecular FormulaC18H26NNaO16P
Molecular Weight566.36 g/mol
Exact Mass566.09
IUPAC Name—
SMILESO=[N+]([O-])c1ccc(OC2OC(COP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)cc1.[Na]
InChIInChI=1S/C18H26NO16P.Na/c20-5-9-11(21)13(23)16(26)18(33-9)35-36(29,30)31-6-10-12(22)14(24)15(25)17(34-10)32-8-3-1-7(2-4-8)19(27)28;/h1-4,9-18,20-26H,5-6H2,(H,29,30);
InChIKeyIDZAUULRQLIPGI-UHFFFAOYSA-N
XLogP-3.67
TPSA268.20 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.36
LogP ≤ 5-3.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze CID 131864701 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101019265
sodium (4-nitrophenyl) [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl [(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 23666380
(4-nitrophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068339
(5S)-2-[(2R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134693144
(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57496880
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101336196
sodium [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl sulfate
CID 101339304
(2S,3R,4R,5S)-2-[(2S,3R,4S,5S)-4-hydroxy-2-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-2-(4-nitrophenoxy)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 46209973
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 101046128
[(2R,3S,4S,5S,6S)-3,4,6-trihydroxy-5-(4-nitrophenoxy)oxan-2-yl]methyl dihydrogen phosphate
CID 69137536

Frequently Asked Questions

What is the IUPAC name of CID 131864701?
The IUPAC name of CID 131864701 (CID 131864701) is not available.
What is the SMILES notation for CID 131864701?
The canonical SMILES for CID 131864701 is O=[N+]([O-])c1ccc(OC2OC(COP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)cc1.[Na].
What is the InChIKey of CID 131864701?
The InChIKey is IDZAUULRQLIPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26NO16P.Na/c20-5-9-11(21)13(23)16(26)18(33-9)35-36(29,30)31-6-10-12(22)14(24)15(25)17(34-10)32-8-3-1-7(2-4-8)19(27)28;/h1-4,9-18,20-26H,5-6H2,(H,29,30);.
What are the key properties of CID 131864701?
CID 131864701 has a molecular weight of 566.36 g/mol, XLogP of -3.67, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131864701 is sourced from PubChem (CID 131864701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).