1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide

C12H18N2O6PS2+ — CID 162489674

IUPAC1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide
SMILESCOP(=S)(S)OC[C@H]1OC([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H17N2O6PS2/c1-18-21(22,23)19-6-8-9(15)10(16)12(20-8)14-4-2-3-7(5-14)11(13)17/h2-5,8-10,12,15-16H,6H2,1H3,(H2-,13,17,22,23)/p+1/t8-,9-,10-,12?/m1/s1
InChIKeySYZUZNVTWUPWHN-HAFPMESGSA-O
MW381.39 g/mol
LogP-0.49
Rot. Bonds6

About 1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide

1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide (PubChem CID 162489674) has the molecular formula C12H18N2O6PS2+ and a molecular weight of 381.39 g/mol. Its IUPAC name is 1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide
PubChem CID162489674
Molecular FormulaC12H18N2O6PS2+
Molecular Weight381.39 g/mol
Exact Mass381.03
IUPAC Name1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide
SMILESCOP(=S)(S)OC[C@H]1OC([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H17N2O6PS2/c1-18-21(22,23)19-6-8-9(15)10(16)12(20-8)14-4-2-3-7(5-14)11(13)17/h2-5,8-10,12,15-16H,6H2,1H3,(H2-,13,17,22,23)/p+1/t8-,9-,10-,12?/m1/s1
InChIKeySYZUZNVTWUPWHN-HAFPMESGSA-O
XLogP-0.49
TPSA115.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide (CID 162489674) is 1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide is COP(=S)(S)OC[C@H]1OC([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide?
The InChIKey is SYZUZNVTWUPWHN-HAFPMESGSA-O. The full InChI is InChI=1S/C12H17N2O6PS2/c1-18-21(22,23)19-6-8-9(15)10(16)12(20-8)14-4-2-3-7(5-14)11(13)17/h2-5,8-10,12,15-16H,6H2,1H3,(H2-,13,17,22,23)/p+1/t8-,9-,10-,12?/m1/s1.
What are the key properties of 1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide?
1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide has a molecular weight of 381.39 g/mol, XLogP of -0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S,5R)-3,4-dihydroxy-5-[[methoxy(sulfanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 162489674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).