[6-[2-[[6-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(5,6,7-trihydroxy-2-methoxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-4-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-hydrazinylethyl methyl phosphate

C40H73N3O35P2 — CID 58627396

About [6-[2-[[6-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(5,6,7-trihydroxy-2-methoxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-4-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-hydrazinylethyl methyl phosphate

[6-[2-[[6-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(5,6,7-trihydroxy-2-methoxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-4-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-hydrazinylethyl methyl phosphate (PubChem CID 58627396) has the molecular formula C40H73N3O35P2 and a molecular weight of 1217.96 g/mol. Its IUPAC name is [6-[2-[[6-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(5,6,7-trihydroxy-2-methoxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-4-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-hydrazinylethyl methyl phosphate.

Molecular Properties

• Compound Name: [6-[2-[[6-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(5,6,7-trihydroxy-2-methoxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-4-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-hydrazinylethyl methyl phosphate
• PubChem CID: 58627396
• Molecular Formula: C40H73N3O35P2
• Molecular Weight: 1217.96 g/mol
• Exact Mass: 1217.35
• IUPAC Name: [6-[2-[[6-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(5,6,7-trihydroxy-2-methoxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-4-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-hydrazinylethyl methyl phosphate
• SMILES: COP(=O)(OCCNN)OCC1OC(OC2C(OCC3OC(OC4C(CO)OC(OC5C(O)C(O)C(O)C6OP(=O)(OC)OC56)C(N)C4O)C(O)C(O)C3O)OC(CO)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C40H73N3O35P2/c1-63-79(61,66-4-3-43-42)67-9-14-19(50)25(56)34(75-37-28(59)21(52)16(47)10(5-44)68-37)40(72-14)76-33-24(55)17(48)11(6-45)69-39(33)65-8-13-18(49)22(53)29(60)38(71-13)73-30-12(7-46)70-36(15(41)20(30)51)74-31-26(57)23(54)27(58)32-35(31)78-80(62,64-2)77-32/h10-40,43-60H,3-9,41-42H2,1-2H3
• InChIKey: KVVYRAASIQGDQF-UHFFFAOYSA-N
• XLogP: -12.67
• TPSA: 589.80 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 38
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.96
LogP ≤ 5	-12.67
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[2-[[6-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(5,6,7-trihydroxy-2-methoxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-4-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-hydrazinylethyl methyl phosphate?

The IUPAC name of [6-[2-[[6-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(5,6,7-trihydroxy-2-methoxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-4-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-hydrazinylethyl methyl phosphate (CID 58627396) is [6-[2-[[6-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(5,6,7-trihydroxy-2-methoxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-4-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-hydrazinylethyl methyl phosphate.

What is the SMILES notation for [6-[2-[[6-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(5,6,7-trihydroxy-2-methoxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-4-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-hydrazinylethyl methyl phosphate?

The canonical SMILES for [6-[2-[[6-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(5,6,7-trihydroxy-2-methoxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-4-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-hydrazinylethyl methyl phosphate is COP(=O)(OCCNN)OCC1OC(OC2C(OCC3OC(OC4C(CO)OC(OC5C(O)C(O)C(O)C6OP(=O)(OC)OC56)C(N)C4O)C(O)C(O)C3O)OC(CO)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O.

What is the InChIKey of [6-[2-[[6-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(5,6,7-trihydroxy-2-methoxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-4-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-hydrazinylethyl methyl phosphate?

The InChIKey is KVVYRAASIQGDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H73N3O35P2/c1-63-79(61,66-4-3-43-42)67-9-14-19(50)25(56)34(75-37-28(59)21(52)16(47)10(5-44)68-37)40(72-14)76-33-24(55)17(48)11(6-45)69-39(33)65-8-13-18(49)22(53)29(60)38(71-13)73-30-12(7-46)70-36(15(41)20(30)51)74-31-26(57)23(54)27(58)32-35(31)78-80(62,64-2)77-32/h10-40,43-60H,3-9,41-42H2,1-2H3.

What are the key properties of [6-[2-[[6-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(5,6,7-trihydroxy-2-methoxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-4-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-hydrazinylethyl methyl phosphate?

[6-[2-[[6-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(5,6,7-trihydroxy-2-methoxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-4-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-hydrazinylethyl methyl phosphate has a molecular weight of 1217.96 g/mol, XLogP of -12.67, 23 rotatable bonds, 20 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[[6-[5-amino-4-hydroxy-2-(hydroxymethyl)-6-[(5,6,7-trihydroxy-2-methoxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphol-4-yl)oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-hydrazinylethyl methyl phosphate is sourced from PubChem (CID 58627396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).