[2,4-bis(diaminomethylideneamino)-5-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-(hydroxymethyl)-5-methyl-4-phosphonooxyoxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate

C21H43N7O18P2 — CID 4629502

About [2,4-bis(diaminomethylideneamino)-5-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-(hydroxymethyl)-5-methyl-4-phosphonooxyoxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate

[2,4-bis(diaminomethylideneamino)-5-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-(hydroxymethyl)-5-methyl-4-phosphonooxyoxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate (PubChem CID 4629502) has the molecular formula C21H43N7O18P2 and a molecular weight of 743.55 g/mol. Its IUPAC name is [2,4-bis(diaminomethylideneamino)-5-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-(hydroxymethyl)-5-methyl-4-phosphonooxyoxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2,4-bis(diaminomethylideneamino)-5-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-(hydroxymethyl)-5-methyl-4-phosphonooxyoxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate
• PubChem CID: 4629502
• Molecular Formula: C21H43N7O18P2
• Molecular Weight: 743.55 g/mol
• Exact Mass: 743.21
• IUPAC Name: [2,4-bis(diaminomethylideneamino)-5-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-(hydroxymethyl)-5-methyl-4-phosphonooxyoxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate
• SMILES: CNC1C(OC2C(OC3C(O)C(OP(=O)(O)O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(CO)OP(=O)(O)O)OC(CO)C(O)C1O
• InChI: InChI=1S/C21H43N7O18P2/c1-5-21(4-30,46-48(38,39)40)16(44-17-9(26-2)12(33)10(31)6(3-29)42-17)18(41-5)43-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)45-47(35,36)37/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40)
• InChIKey: RGFIXIUZARQMRC-UHFFFAOYSA-N
• XLogP: -8.13
• TPSA: 432.65 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.55
LogP ≤ 5	-8.13
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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 [2,4-bis(diaminomethylideneamino)-5-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-(hydroxymethyl)-5-methyl-4-phosphonooxyoxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate?

The IUPAC name of [2,4-bis(diaminomethylideneamino)-5-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-(hydroxymethyl)-5-methyl-4-phosphonooxyoxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate (CID 4629502) is [2,4-bis(diaminomethylideneamino)-5-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-(hydroxymethyl)-5-methyl-4-phosphonooxyoxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate.

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

The canonical SMILES for [2,4-bis(diaminomethylideneamino)-5-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-(hydroxymethyl)-5-methyl-4-phosphonooxyoxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate is CNC1C(OC2C(OC3C(O)C(OP(=O)(O)O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(CO)OP(=O)(O)O)OC(CO)C(O)C1O.

What is the InChIKey of [2,4-bis(diaminomethylideneamino)-5-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-(hydroxymethyl)-5-methyl-4-phosphonooxyoxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate?

The InChIKey is RGFIXIUZARQMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N7O18P2/c1-5-21(4-30,46-48(38,39)40)16(44-17-9(26-2)12(33)10(31)6(3-29)42-17)18(41-5)43-14-7(27-19(22)23)11(32)8(28-20(24)25)15(13(14)34)45-47(35,36)37/h5-18,26,29-34H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,35,36,37)(H2,38,39,40).

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

[2,4-bis(diaminomethylideneamino)-5-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-(hydroxymethyl)-5-methyl-4-phosphonooxyoxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate has a molecular weight of 743.55 g/mol, XLogP of -8.13, 13 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-bis(diaminomethylideneamino)-5-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-(hydroxymethyl)-5-methyl-4-phosphonooxyoxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 4629502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).