[6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-3,4-dihydroxy-5-(methylamino)oxan-2-yl]methyl dihydrogen phosphate

C21H40N7O15P — CID 4627983

About [6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-3,4-dihydroxy-5-(methylamino)oxan-2-yl]methyl dihydrogen phosphate

[6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-3,4-dihydroxy-5-(methylamino)oxan-2-yl]methyl dihydrogen phosphate (PubChem CID 4627983) has the molecular formula C21H40N7O15P and a molecular weight of 661.56 g/mol. Its IUPAC name is [6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-3,4-dihydroxy-5-(methylamino)oxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-3,4-dihydroxy-5-(methylamino)oxan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 4627983
• Molecular Formula: C21H40N7O15P
• Molecular Weight: 661.56 g/mol
• Exact Mass: 661.23
• IUPAC Name: [6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-3,4-dihydroxy-5-(methylamino)oxan-2-yl]methyl dihydrogen phosphate
• SMILES: CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(COP(=O)(O)O)C(O)C1O
• InChI: InChI=1S/C21H40N7O15P/c1-5-21(35,4-29)16(43-17-9(26-2)13(33)10(30)6(41-17)3-39-44(36,37)38)18(40-5)42-15-8(28-20(24)25)11(31)7(27-19(22)23)12(32)14(15)34/h4-18,26,30-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)
• InChIKey: DNJCADVAIWEWBR-UHFFFAOYSA-N
• XLogP: -8.04
• TPSA: 382.96 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.56
LogP ≤ 5	-8.04
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-3,4-dihydroxy-5-(methylamino)oxan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-3,4-dihydroxy-5-(methylamino)oxan-2-yl]methyl dihydrogen phosphate (CID 4627983) is [6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-3,4-dihydroxy-5-(methylamino)oxan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-3,4-dihydroxy-5-(methylamino)oxan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-3,4-dihydroxy-5-(methylamino)oxan-2-yl]methyl dihydrogen phosphate is CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(COP(=O)(O)O)C(O)C1O.

What is the InChIKey of [6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-3,4-dihydroxy-5-(methylamino)oxan-2-yl]methyl dihydrogen phosphate?

The InChIKey is DNJCADVAIWEWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N7O15P/c1-5-21(35,4-29)16(43-17-9(26-2)13(33)10(30)6(41-17)3-39-44(36,37)38)18(40-5)42-15-8(28-20(24)25)11(31)7(27-19(22)23)12(32)14(15)34/h4-18,26,30-35H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38).

What are the key properties of [6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-3,4-dihydroxy-5-(methylamino)oxan-2-yl]methyl dihydrogen phosphate?

[6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-3,4-dihydroxy-5-(methylamino)oxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 661.56 g/mol, XLogP of -8.04, 11 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[2,4-bis(diaminomethylideneamino)-3,5,6-trihydroxycyclohexyl]oxy-4-formyl-4-hydroxy-5-methyloxolan-3-yl]oxy-3,4-dihydroxy-5-(methylamino)oxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 4627983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).