5-acetamido-2-[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-3-[(4-benzoylbenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

C34H40N5O17P — CID 46875774

About 5-acetamido-2-[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-3-[(4-benzoylbenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

5-acetamido-2-[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-3-[(4-benzoylbenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 46875774) has the molecular formula C34H40N5O17P and a molecular weight of 821.69 g/mol. Its IUPAC name is 5-acetamido-2-[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-3-[(4-benzoylbenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-acetamido-2-[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-3-[(4-benzoylbenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 46875774
• Molecular Formula: C34H40N5O17P
• Molecular Weight: 821.69 g/mol
• Exact Mass: 821.22
• IUPAC Name: 5-acetamido-2-[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-3-[(4-benzoylbenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)NC1C(O)CC(OP(=O)(O)OC[C@H]2OC(n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)O)OC1[C@H](O)[C@H](O)CNC(=O)c1ccc(C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C34H40N5O17P/c1-16(40)37-24-20(41)13-34(32(48)49,56-57(51,52)53-15-22-27(45)28(46)31(54-22)39-12-11-23(35)38-33(39)50)55-29(24)26(44)21(42)14-36-30(47)19-9-7-18(8-10-19)25(43)17-5-3-2-4-6-17/h2-12,20-22,24,26-29,31,41-42,44-46H,13-15H2,1H3,(H,36,47)(H,37,40)(H,48,49)(H,51,52)(H2,35,38,50)/t20?,21-,22-,24?,26-,27-,28-,29?,31?,34?/m1/s1
• InChIKey: TXVIFAKSBYTHJW-MPNBCYAYSA-N
• XLogP: -2.60
• TPSA: 348.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.69
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-3-[(4-benzoylbenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 5-acetamido-2-[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-3-[(4-benzoylbenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (CID 46875774) is 5-acetamido-2-[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-3-[(4-benzoylbenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 5-acetamido-2-[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-3-[(4-benzoylbenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for 5-acetamido-2-[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-3-[(4-benzoylbenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is CC(=O)NC1C(O)CC(OP(=O)(O)OC[C@H]2OC(n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)O)OC1[C@H](O)[C@H](O)CNC(=O)c1ccc(C(=O)c2ccccc2)cc1.

What is the InChIKey of 5-acetamido-2-[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-3-[(4-benzoylbenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is TXVIFAKSBYTHJW-MPNBCYAYSA-N. The full InChI is InChI=1S/C34H40N5O17P/c1-16(40)37-24-20(41)13-34(32(48)49,56-57(51,52)53-15-22-27(45)28(46)31(54-22)39-12-11-23(35)38-33(39)50)55-29(24)26(44)21(42)14-36-30(47)19-9-7-18(8-10-19)25(43)17-5-3-2-4-6-17/h2-12,20-22,24,26-29,31,41-42,44-46H,13-15H2,1H3,(H,36,47)(H,37,40)(H,48,49)(H,51,52)(H2,35,38,50)/t20?,21-,22-,24?,26-,27-,28-,29?,31?,34?/m1/s1.

What are the key properties of 5-acetamido-2-[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-3-[(4-benzoylbenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

5-acetamido-2-[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-3-[(4-benzoylbenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 821.69 g/mol, XLogP of -2.60, 15 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-2-[[(2R,3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-6-[(1R,2R)-3-[(4-benzoylbenzoyl)amino]-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 46875774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).