(2S)-2-[[[(2S,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoic acid

C28H27N6O10P — CID 130345989

About (2S)-2-[[[(2S,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoic acid

(2S)-2-[[[(2S,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoic acid (PubChem CID 130345989) has the molecular formula C28H27N6O10P and a molecular weight of 638.53 g/mol. Its IUPAC name is (2S)-2-[[[(2S,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(2S,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoic acid
• PubChem CID: 130345989
• Molecular Formula: C28H27N6O10P
• Molecular Weight: 638.53 g/mol
• Exact Mass: 638.15
• IUPAC Name: (2S)-2-[[[(2S,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoic acid
• SMILES: [N-]=[N+]=N[C@@]1(COP(=O)(N[C@@H](Cc2ccccc2)C(=O)O)Oc2cccc3ccccc23)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C28H27N6O10P/c29-33-32-28(24(37)23(36)25(43-28)34-14-13-22(35)30-27(34)40)16-42-45(41,31-20(26(38)39)15-17-7-2-1-3-8-17)44-21-12-6-10-18-9-4-5-11-19(18)21/h1-14,20,23-25,36-37H,15-16H2,(H,31,41)(H,38,39)(H,30,35,40)/t20-,23+,24-,25+,28-,45?/m0/s1
• InChIKey: PPNZNUQSUOGQHL-YMPRKKHHSA-N
• XLogP: 2.44
• TPSA: 238.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.53
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[[(2S,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoic acid (CID 130345989) is (2S)-2-[[[(2S,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[[(2S,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[[(2S,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoic acid is [N-]=[N+]=N[C@@]1(COP(=O)(N[C@@H](Cc2ccccc2)C(=O)O)Oc2cccc3ccccc23)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-2-[[[(2S,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoic acid?

The InChIKey is PPNZNUQSUOGQHL-YMPRKKHHSA-N. The full InChI is InChI=1S/C28H27N6O10P/c29-33-32-28(24(37)23(36)25(43-28)34-14-13-22(35)30-27(34)40)16-42-45(41,31-20(26(38)39)15-17-7-2-1-3-8-17)44-21-12-6-10-18-9-4-5-11-19(18)21/h1-14,20,23-25,36-37H,15-16H2,(H,31,41)(H,38,39)(H,30,35,40)/t20-,23+,24-,25+,28-,45?/m0/s1.

What are the key properties of (2S)-2-[[[(2S,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoic acid?

(2S)-2-[[[(2S,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoic acid has a molecular weight of 638.53 g/mol, XLogP of 2.44, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2S,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 130345989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).