[(2S,4R,5R)-4,5-dihydroxy-6-[[[5-(3-hydroxypropoxy)-4-oxopentanoyl]amino]methyl]-3-methyloxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate

C26H43N3O19P2 — CID 58351737

About [(2S,4R,5R)-4,5-dihydroxy-6-[[[5-(3-hydroxypropoxy)-4-oxopentanoyl]amino]methyl]-3-methyloxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate

[(2S,4R,5R)-4,5-dihydroxy-6-[[[5-(3-hydroxypropoxy)-4-oxopentanoyl]amino]methyl]-3-methyloxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate (PubChem CID 58351737) has the molecular formula C26H43N3O19P2 and a molecular weight of 763.58 g/mol. Its IUPAC name is [(2S,4R,5R)-4,5-dihydroxy-6-[[[5-(3-hydroxypropoxy)-4-oxopentanoyl]amino]methyl]-3-methyloxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate.

Molecular Properties

• Compound Name: [(2S,4R,5R)-4,5-dihydroxy-6-[[[5-(3-hydroxypropoxy)-4-oxopentanoyl]amino]methyl]-3-methyloxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate
• PubChem CID: 58351737
• Molecular Formula: C26H43N3O19P2
• Molecular Weight: 763.58 g/mol
• Exact Mass: 763.20
• IUPAC Name: [(2S,4R,5R)-4,5-dihydroxy-6-[[[5-(3-hydroxypropoxy)-4-oxopentanoyl]amino]methyl]-3-methyloxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate
• SMILES: COP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O)OP(=O)(OC)O[C@@H]1OC(CNC(=O)CCC(=O)COCCCO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C26H43N3O19P2/c1-14-20(34)21(35)16(11-27-18(32)6-5-15(31)12-43-10-4-9-30)46-25(14)47-50(40,42-3)48-49(39,41-2)44-13-17-22(36)23(37)24(45-17)29-8-7-19(33)28-26(29)38/h7-8,14,16-17,20-25,30,34-37H,4-6,9-13H2,1-3H3,(H,27,32)(H,28,33,38)/t14?,16?,17?,20-,21+,22?,23?,24?,25+,49?,50?/m1/s1
• InChIKey: WZUUQSPAVUBHDN-ZVQHPJPYSA-N
• XLogP: -2.34
• TPSA: 310.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.58
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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 [(2S,4R,5R)-4,5-dihydroxy-6-[[[5-(3-hydroxypropoxy)-4-oxopentanoyl]amino]methyl]-3-methyloxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?

The IUPAC name of [(2S,4R,5R)-4,5-dihydroxy-6-[[[5-(3-hydroxypropoxy)-4-oxopentanoyl]amino]methyl]-3-methyloxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate (CID 58351737) is [(2S,4R,5R)-4,5-dihydroxy-6-[[[5-(3-hydroxypropoxy)-4-oxopentanoyl]amino]methyl]-3-methyloxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate.

What is the SMILES notation for [(2S,4R,5R)-4,5-dihydroxy-6-[[[5-(3-hydroxypropoxy)-4-oxopentanoyl]amino]methyl]-3-methyloxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?

The canonical SMILES for [(2S,4R,5R)-4,5-dihydroxy-6-[[[5-(3-hydroxypropoxy)-4-oxopentanoyl]amino]methyl]-3-methyloxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate is COP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O)OP(=O)(OC)O[C@@H]1OC(CNC(=O)CCC(=O)COCCCO)[C@H](O)[C@H](O)C1C.

What is the InChIKey of [(2S,4R,5R)-4,5-dihydroxy-6-[[[5-(3-hydroxypropoxy)-4-oxopentanoyl]amino]methyl]-3-methyloxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?

The InChIKey is WZUUQSPAVUBHDN-ZVQHPJPYSA-N. The full InChI is InChI=1S/C26H43N3O19P2/c1-14-20(34)21(35)16(11-27-18(32)6-5-15(31)12-43-10-4-9-30)46-25(14)47-50(40,42-3)48-49(39,41-2)44-13-17-22(36)23(37)24(45-17)29-8-7-19(33)28-26(29)38/h7-8,14,16-17,20-25,30,34-37H,4-6,9-13H2,1-3H3,(H,27,32)(H,28,33,38)/t14?,16?,17?,20-,21+,22?,23?,24?,25+,49?,50?/m1/s1.

What are the key properties of [(2S,4R,5R)-4,5-dihydroxy-6-[[[5-(3-hydroxypropoxy)-4-oxopentanoyl]amino]methyl]-3-methyloxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate?

[(2S,4R,5R)-4,5-dihydroxy-6-[[[5-(3-hydroxypropoxy)-4-oxopentanoyl]amino]methyl]-3-methyloxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate has a molecular weight of 763.58 g/mol, XLogP of -2.34, 20 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R,5R)-4,5-dihydroxy-6-[[[5-(3-hydroxypropoxy)-4-oxopentanoyl]amino]methyl]-3-methyloxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate is sourced from PubChem (CID 58351737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).