[[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-thiadiazol-5-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C8H14N3O13P3S — CID 155043167

IUPAC[[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-thiadiazol-5-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNC(=O)c1nsc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]2O)n1
InChIInChI=1S/C8H14N3O13P3S/c9-6(13)7-10-8(28-11-7)5-4(12)1-3(22-5)2-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-5,12H,1-2H2,(H2,9,13)(H,17,18)(H,19,20)(H2,14,15,16)/t3-,4+,5+/m0/s1
InChIKeyNQUDQEAQDMEUND-VPENINKCSA-N
MW485.20 g/mol
LogP-0.83
Rot. Bonds9

About [[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-thiadiazol-5-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-thiadiazol-5-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 155043167) has the molecular formula C8H14N3O13P3S and a molecular weight of 485.20 g/mol. Its IUPAC name is [[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-thiadiazol-5-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-thiadiazol-5-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID155043167
Molecular FormulaC8H14N3O13P3S
Molecular Weight485.20 g/mol
Exact Mass484.95
IUPAC Name[[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-thiadiazol-5-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNC(=O)c1nsc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]2O)n1
InChIInChI=1S/C8H14N3O13P3S/c9-6(13)7-10-8(28-11-7)5-4(12)1-3(22-5)2-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-5,12H,1-2H2,(H2,9,13)(H,17,18)(H,19,20)(H2,14,15,16)/t3-,4+,5+/m0/s1
InChIKeyNQUDQEAQDMEUND-VPENINKCSA-N
XLogP-0.83
TPSA258.15 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500485.20
LogP ≤ 5-0.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-thiadiazol-5-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate 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

[[5-(5-amino-4-carbamoylimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 53462799
[[(2R,4S,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 159608529
[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157081438
[[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10098543
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
[[(2R,3S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138660451
[[(3S,5R)-6-(4-amino-2-oxopyrimidin-1-yl)-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163837170
[[(2S,3R,4S,5S)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-thiazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 90663693
[[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87534386
[[5-(6-aminopurin-9-yl)-4-chlorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123625200
[[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174005573
[[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170014744

Frequently Asked Questions

What is the IUPAC name of [[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-thiadiazol-5-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-thiadiazol-5-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 155043167) is [[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-thiadiazol-5-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-thiadiazol-5-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-thiadiazol-5-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NC(=O)c1nsc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]2O)n1.
What is the InChIKey of [[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-thiadiazol-5-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is NQUDQEAQDMEUND-VPENINKCSA-N. The full InChI is InChI=1S/C8H14N3O13P3S/c9-6(13)7-10-8(28-11-7)5-4(12)1-3(22-5)2-21-26(17,18)24-27(19,20)23-25(14,15)16/h3-5,12H,1-2H2,(H2,9,13)(H,17,18)(H,19,20)(H2,14,15,16)/t3-,4+,5+/m0/s1.
What are the key properties of [[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-thiadiazol-5-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-thiadiazol-5-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 485.20 g/mol, XLogP of -0.83, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,4R,5R)-5-(3-carbamoyl-1,2,4-thiadiazol-5-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 155043167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).