[[(3R,4S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C19H29NO17P2 — CID 164675381

About [[(3R,4S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(3R,4S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 164675381) has the molecular formula C19H29NO17P2 and a molecular weight of 605.38 g/mol. Its IUPAC name is [[(3R,4S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3R,4S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 164675381
• Molecular Formula: C19H29NO17P2
• Molecular Weight: 605.38 g/mol
• Exact Mass: 605.09
• IUPAC Name: [[(3R,4S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: NC(=O)c1cccc(C2OC(COP(=O)(O)OP(=O)(O)OC3OC([C@@H](O)CO)C(O)C(O)C3O)[C@H](O)[C@@H]2O)c1
• InChI: InChI=1S/C19H29NO17P2/c20-18(28)8-3-1-2-7(4-8)16-13(25)11(23)10(34-16)6-33-38(29,30)37-39(31,32)36-19-15(27)12(24)14(26)17(35-19)9(22)5-21/h1-4,9-17,19,21-27H,5-6H2,(H2,20,28)(H,29,30)(H,31,32)/t9-,10?,11-,12?,13-,14?,15?,16?,17?,19?/m0/s1
• InChIKey: JXOUIFBQHBFTET-RGYGKKJASA-N
• XLogP: -3.64
• TPSA: 305.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.38
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3R,4S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(3R,4S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 164675381) is [[(3R,4S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(3R,4S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(3R,4S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is NC(=O)c1cccc(C2OC(COP(=O)(O)OP(=O)(O)OC3OC([C@@H](O)CO)C(O)C(O)C3O)[C@H](O)[C@@H]2O)c1.

What is the InChIKey of [[(3R,4S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is JXOUIFBQHBFTET-RGYGKKJASA-N. The full InChI is InChI=1S/C19H29NO17P2/c20-18(28)8-3-1-2-7(4-8)16-13(25)11(23)10(34-16)6-33-38(29,30)37-39(31,32)36-19-15(27)12(24)14(26)17(35-19)9(22)5-21/h1-4,9-17,19,21-27H,5-6H2,(H2,20,28)(H,29,30)(H,31,32)/t9-,10?,11-,12?,13-,14?,15?,16?,17?,19?/m0/s1.

What are the key properties of [[(3R,4S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

[[(3R,4S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 605.38 g/mol, XLogP of -3.64, 11 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R,4S)-5-(3-carbamoylphenyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 164675381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).