benzyl 1-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]cyclopentane-1-carboxylate

C33H34N5O10P — CID 159315379

About benzyl 1-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]cyclopentane-1-carboxylate

benzyl 1-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]cyclopentane-1-carboxylate (PubChem CID 159315379) has the molecular formula C33H34N5O10P and a molecular weight of 691.63 g/mol. Its IUPAC name is benzyl 1-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 1-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]cyclopentane-1-carboxylate
• PubChem CID: 159315379
• Molecular Formula: C33H34N5O10P
• Molecular Weight: 691.63 g/mol
• Exact Mass: 691.20
• IUPAC Name: benzyl 1-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]cyclopentane-1-carboxylate
• SMILES: [N-]=[N+]=N[C@]1(COP(=O)(NC2(C(=O)OCc3ccccc3)CCCC2)Oc2cccc3ccccc23)O[C@@H](N2C=CC(=O)CC2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C33H34N5O10P/c34-37-35-33(29(42)28(41)30(47-33)38-18-15-24(39)19-27(38)40)21-46-49(44,48-26-14-8-12-23-11-4-5-13-25(23)26)36-32(16-6-7-17-32)31(43)45-20-22-9-2-1-3-10-22/h1-5,8-15,18,28-30,41-42H,6-7,16-17,19-21H2,(H,36,44)/t28-,29+,30-,33-,49?/m1/s1
• InChIKey: LDBKEHYLFQLYDY-HPEAULHSSA-N
• XLogP: 4.39
• TPSA: 209.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.63
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]cyclopentane-1-carboxylate?

The IUPAC name of benzyl 1-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]cyclopentane-1-carboxylate (CID 159315379) is benzyl 1-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]cyclopentane-1-carboxylate.

What is the SMILES notation for benzyl 1-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]cyclopentane-1-carboxylate?

The canonical SMILES for benzyl 1-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]cyclopentane-1-carboxylate is [N-]=[N+]=N[C@]1(COP(=O)(NC2(C(=O)OCc3ccccc3)CCCC2)Oc2cccc3ccccc23)O[C@@H](N2C=CC(=O)CC2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of benzyl 1-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]cyclopentane-1-carboxylate?

The InChIKey is LDBKEHYLFQLYDY-HPEAULHSSA-N. The full InChI is InChI=1S/C33H34N5O10P/c34-37-35-33(29(42)28(41)30(47-33)38-18-15-24(39)19-27(38)40)21-46-49(44,48-26-14-8-12-23-11-4-5-13-25(23)26)36-32(16-6-7-17-32)31(43)45-20-22-9-2-1-3-10-22/h1-5,8-15,18,28-30,41-42H,6-7,16-17,19-21H2,(H,36,44)/t28-,29+,30-,33-,49?/m1/s1.

What are the key properties of benzyl 1-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]cyclopentane-1-carboxylate?

benzyl 1-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]cyclopentane-1-carboxylate has a molecular weight of 691.63 g/mol, XLogP of 4.39, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-[[[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxo-1-pyridinyl)-3,4-dihydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 159315379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).