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

C27H44N5O17P — CID 89244546

About [(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobut-1-en-2-yl]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-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobut-1-en-2-yl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate (PubChem CID 89244546) has the molecular formula C27H44N5O17P and a molecular weight of 741.64 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-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobut-1-en-2-yl]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-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobut-1-en-2-yl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate
• PubChem CID: 89244546
• Molecular Formula: C27H44N5O17P
• Molecular Weight: 741.64 g/mol
• Exact Mass: 741.25
• IUPAC Name: [(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobut-1-en-2-yl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate
• SMILES: C=C(CC(=O)NCCOCCOC)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/C27H44N5O17P/c1-14(9-19(37)29-4-6-45-8-7-44-2)30-20-15(35)10-27(13-34,48-24(20)21(38)16(36)11-33)49-50(42,43)46-12-17-22(39)23(40)25(47-17)32-5-3-18(28)31-26(32)41/h3,5,13,15-17,20-25,30,33,35-36,38-40H,1,4,6-12H2,2H3,(H,29,37)(H,42,43)(H2,28,31,41)/t15?,16-,17?,20-,21-,22-,23-,24?,25?,27-/m1/s1
• InChIKey: GIRMGVVYQYJVGD-PTCPVORNSA-N
• XLogP: -5.02
• TPSA: 333.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.64
LogP ≤ 5	-5.02
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': '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-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobut-1-en-2-yl]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-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobut-1-en-2-yl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate (CID 89244546) is [(3S,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,5R)-2-formyl-4-hydroxy-5-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobut-1-en-2-yl]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-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobut-1-en-2-yl]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-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobut-1-en-2-yl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate is C=C(CC(=O)NCCOCCOC)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-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobut-1-en-2-yl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate?

The InChIKey is GIRMGVVYQYJVGD-PTCPVORNSA-N. The full InChI is InChI=1S/C27H44N5O17P/c1-14(9-19(37)29-4-6-45-8-7-44-2)30-20-15(35)10-27(13-34,48-24(20)21(38)16(36)11-33)49-50(42,43)46-12-17-22(39)23(40)25(47-17)32-5-3-18(28)31-26(32)41/h3,5,13,15-17,20-25,30,33,35-36,38-40H,1,4,6-12H2,2H3,(H,29,37)(H,42,43)(H2,28,31,41)/t15?,16-,17?,20-,21-,22-,23-,24?,25?,27-/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-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobut-1-en-2-yl]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-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobut-1-en-2-yl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate has a molecular weight of 741.64 g/mol, XLogP of -5.02, 20 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-[[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobut-1-en-2-yl]amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 89244546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).