[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium

C26H32N6O12P+ — CID 89266899

About [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium

[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium (PubChem CID 89266899) has the molecular formula C26H32N6O12P+ and a molecular weight of 651.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium
• PubChem CID: 89266899
• Molecular Formula: C26H32N6O12P+
• Molecular Weight: 651.55 g/mol
• Exact Mass: 651.18
• IUPAC Name: [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium
• SMILES: CCOC(=O)C(C)N(Oc1ccccc1)[P+](=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(=O)CC)[C@@H]1OC(=O)CC
• InChI: InChI=1S/C26H31N6O12P/c1-5-19(34)41-21-22(42-20(35)6-2)26(29-30-27,43-23(21)31-14-13-18(33)28-25(31)37)15-40-45(38)32(16(4)24(36)39-7-3)44-17-11-9-8-10-12-17/h8-14,16,21-23H,5-7,15H2,1-4H3/p+1/t16?,21-,22+,23-,26-/m1/s1
• InChIKey: VVEWLBOYWZWSOO-GBLSHPAGSA-O
• XLogP: 2.64
• TPSA: 230.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.55
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium?

The IUPAC name of [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium (CID 89266899) is [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium.

What is the SMILES notation for [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium?

The canonical SMILES for [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium is CCOC(=O)C(C)N(Oc1ccccc1)[P+](=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(=O)CC)[C@@H]1OC(=O)CC.

What is the InChIKey of [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium?

The InChIKey is VVEWLBOYWZWSOO-GBLSHPAGSA-O. The full InChI is InChI=1S/C26H31N6O12P/c1-5-19(34)41-21-22(42-20(35)6-2)26(29-30-27,43-23(21)31-14-13-18(33)28-25(31)37)15-40-45(38)32(16(4)24(36)39-7-3)44-17-11-9-8-10-12-17/h8-14,16,21-23H,5-7,15H2,1-4H3/p+1/t16?,21-,22+,23-,26-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium?

[(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium has a molecular weight of 651.55 g/mol, XLogP of 2.64, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]-oxophosphanium is sourced from PubChem (CID 89266899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).