[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate

C26H42N5O18P — CID 89373949

About [(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate

[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate (PubChem CID 89373949) has the molecular formula C26H42N5O18P and a molecular weight of 743.61 g/mol. Its IUPAC name is [(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate
• PubChem CID: 89373949
• Molecular Formula: C26H42N5O18P
• Molecular Weight: 743.61 g/mol
• Exact Mass: 743.23
• IUPAC Name: [(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate
• SMILES: COCCOCCNC(=O)CC(=O)N[C@@H]1C(O)C[C@](C=O)(OP(=O)(O)OCC2OC(n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)OC1[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C26H42N5O18P/c1-44-6-7-45-5-3-28-17(36)8-18(37)30-19-13(34)9-26(12-33,48-23(19)20(38)14(35)10-32)49-50(42,43)46-11-15-21(39)22(40)24(47-15)31-4-2-16(27)29-25(31)41/h2,4,12-15,19-24,32,34-35,38-40H,3,5-11H2,1H3,(H,28,36)(H,30,37)(H,42,43)(H2,27,29,41)/t13?,14-,15?,19-,20-,21-,22-,23?,24?,26-/m1/s1
• InChIKey: JBIFCPUTZSVEMC-YIJYLMOTSA-N
• XLogP: -6.01
• TPSA: 350.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.61
LogP ≤ 5	-6.01
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate?

The IUPAC name of [(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate (CID 89373949) is [(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate?

The canonical SMILES for [(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate is COCCOCCNC(=O)CC(=O)N[C@@H]1C(O)C[C@](C=O)(OP(=O)(O)OCC2OC(n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)OC1[C@H](O)[C@H](O)CO.

What is the InChIKey of [(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate?

The InChIKey is JBIFCPUTZSVEMC-YIJYLMOTSA-N. The full InChI is InChI=1S/C26H42N5O18P/c1-44-6-7-45-5-3-28-17(36)8-18(37)30-19-13(34)9-26(12-33,48-23(19)20(38)14(35)10-32)49-50(42,43)46-11-15-21(39)22(40)24(47-15)31-4-2-16(27)29-25(31)41/h2,4,12-15,19-24,32,34-35,38-40H,3,5-11H2,1H3,(H,28,36)(H,30,37)(H,42,43)(H2,27,29,41)/t13?,14-,15?,19-,20-,21-,22-,23?,24?,26-/m1/s1.

What are the key properties of [(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate?

[(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate has a molecular weight of 743.61 g/mol, XLogP of -6.01, 19 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropanoyl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 89373949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).