2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-[[2-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]acetyl]amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

C38H62N7O25P-2 — CID 59467867

About 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-[[2-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]acetyl]amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-[[2-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]acetyl]amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate (PubChem CID 59467867) has the molecular formula C38H62N7O25P-2 and a molecular weight of 1047.91 g/mol. Its IUPAC name is 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-[[2-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]acetyl]amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate.

Molecular Properties

• Compound Name: 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-[[2-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]acetyl]amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
• PubChem CID: 59467867
• Molecular Formula: C38H62N7O25P-2
• Molecular Weight: 1047.91 g/mol
• Exact Mass: 1047.35
• IUPAC Name: 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-[[2-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]acetyl]amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
• SMILES: COCCOCCOC(=O)NCCCCC(NC(=O)OCCOCCOC)C(=O)NCC(=O)NC1C(O)CC(OP(=O)([O-])OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)[O-])OC1C(O)C(O)CO
• InChI: InChI=1S/C38H64N7O25P/c1-61-9-11-63-13-15-65-36(57)40-7-4-3-5-21(42-37(58)66-16-14-64-12-10-62-2)32(53)41-18-26(49)44-27-22(47)17-38(34(54)55,69-31(27)28(50)23(48)19-46)70-71(59,60)67-20-24-29(51)30(52)33(68-24)45-8-6-25(39)43-35(45)56/h6,8,21-24,27-31,33,46-48,50-52H,3-5,7,9-20H2,1-2H3,(H,40,57)(H,41,53)(H,42,58)(H,44,49)(H,54,55)(H,59,60)(H2,39,43,56)/p-2
• InChIKey: LNDJWVUQCJPVCU-UHFFFAOYSA-L
• XLogP: -7.83
• TPSA: 471.25 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.91
LogP ≤ 5	-7.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-[[2-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]acetyl]amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?

The IUPAC name of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-[[2-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]acetyl]amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate (CID 59467867) is 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-[[2-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]acetyl]amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate.

What is the SMILES notation for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-[[2-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]acetyl]amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?

The canonical SMILES for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-[[2-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]acetyl]amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate is COCCOCCOC(=O)NCCCCC(NC(=O)OCCOCCOC)C(=O)NCC(=O)NC1C(O)CC(OP(=O)([O-])OCC2OC(n3ccc(N)nc3=O)C(O)C2O)(C(=O)[O-])OC1C(O)C(O)CO.

What is the InChIKey of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-[[2-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]acetyl]amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?

The InChIKey is LNDJWVUQCJPVCU-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H64N7O25P/c1-61-9-11-63-13-15-65-36(57)40-7-4-3-5-21(42-37(58)66-16-14-64-12-10-62-2)32(53)41-18-26(49)44-27-22(47)17-38(34(54)55,69-31(27)28(50)23(48)19-46)70-71(59,60)67-20-24-29(51)30(52)33(68-24)45-8-6-25(39)43-35(45)56/h6,8,21-24,27-31,33,46-48,50-52H,3-5,7,9-20H2,1-2H3,(H,40,57)(H,41,53)(H,42,58)(H,44,49)(H,54,55)(H,59,60)(H2,39,43,56)/p-2.

What are the key properties of 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-[[2-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]acetyl]amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate?

2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-[[2-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]acetyl]amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate has a molecular weight of 1047.91 g/mol, XLogP of -7.83, 32 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-5-[[2-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]acetyl]amino]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 59467867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).