[5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate

C15H28N3O9P2S2+ — CID 58868435

IUPAC[5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate
SMILESCOP(=O)(O)OC1CSSCC1COP(=O)(O)OCCCNC(=O)Cn1cc[n+](C)c1
InChIInChI=1S/C15H27N3O9P2S2/c1-17-5-6-18(12-17)8-15(19)16-4-3-7-25-29(22,23)26-9-13-10-30-31-11-14(13)27-28(20,21)24-2/h5-6,12-14H,3-4,7-11H2,1-2H3,(H2-,16,19,20,21,22,23)/p+1
InChIKeyQTGWZPQHFDIHOL-UHFFFAOYSA-O
MW520.48 g/mol
LogP1.10
Rot. Bonds13

About [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate

[5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate (PubChem CID 58868435) has the molecular formula C15H28N3O9P2S2+ and a molecular weight of 520.48 g/mol. Its IUPAC name is [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate.

Molecular Properties

Compound Name[5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate
PubChem CID58868435
Molecular FormulaC15H28N3O9P2S2+
Molecular Weight520.48 g/mol
Exact Mass520.07
IUPAC Name[5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate
SMILESCOP(=O)(O)OC1CSSCC1COP(=O)(O)OCCCNC(=O)Cn1cc[n+](C)c1
InChIInChI=1S/C15H27N3O9P2S2/c1-17-5-6-18(12-17)8-15(19)16-4-3-7-25-29(22,23)26-9-13-10-30-31-11-14(13)27-28(20,21)24-2/h5-6,12-14H,3-4,7-11H2,1-2H3,(H2-,16,19,20,21,22,23)/p+1
InChIKeyQTGWZPQHFDIHOL-UHFFFAOYSA-O
XLogP1.10
TPSA149.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.48
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate
CID 58868462
N-(3-methoxypropyl)-2-pyrrol-1-ylacetamide
CID 63810814
N-[2-(2-aminoanilino)ethyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide
CID 18424719
2-methoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87367258
2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-(3-methoxypropyl)acetamide
CID 79410145
methyl 5-(4-oxopentanoylamino)pentyl hydrogen phosphate
CID 140965700
CID 58667817
CID 58667817
N-(3-methoxypropyl)-2-(3-propanoylpyrrol-1-yl)acetamide
CID 79099198
2-(4-aminopiperidin-1-yl)-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 79327489
methyl N-[3-hydroxy-5-[hydroxy-[[(2R)-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypentyl]carbamate
CID 118941018
1-[2-(3-methoxypropylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
CID 79103179
2-(2,6-dimethylmorpholin-4-yl)-N-(3-methoxypropyl)acetamide
CID 78787184

Frequently Asked Questions

What is the IUPAC name of [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate?
The IUPAC name of [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate (CID 58868435) is [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate.
What is the SMILES notation for [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate?
The canonical SMILES for [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate is COP(=O)(O)OC1CSSCC1COP(=O)(O)OCCCNC(=O)Cn1cc[n+](C)c1.
What is the InChIKey of [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate?
The InChIKey is QTGWZPQHFDIHOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H27N3O9P2S2/c1-17-5-6-18(12-17)8-15(19)16-4-3-7-25-29(22,23)26-9-13-10-30-31-11-14(13)27-28(20,21)24-2/h5-6,12-14H,3-4,7-11H2,1-2H3,(H2-,16,19,20,21,22,23)/p+1.
What are the key properties of [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate?
[5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate has a molecular weight of 520.48 g/mol, XLogP of 1.10, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[hydroxy(methoxy)phosphoryl]oxydithian-4-yl]methyl 3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]propyl hydrogen phosphate is sourced from PubChem (CID 58868435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).