[2-[2-(2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl)oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate

C21H42N7O15P — CID 176522745

About [2-[2-(2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl)oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate

[2-[2-(2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl)oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate (PubChem CID 176522745) has the molecular formula C21H42N7O15P and a molecular weight of 663.57 g/mol. Its IUPAC name is [2-[2-(2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl)oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[2-(2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl)oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate
• PubChem CID: 176522745
• Molecular Formula: C21H42N7O15P
• Molecular Weight: 663.57 g/mol
• Exact Mass: 663.25
• IUPAC Name: [2-[2-(2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl)oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate
• SMILES: [H]/N=C(\N)NC1C(O)C(O)C(OC2OC(C)C(O)(CO)C2OC2OC(CO)C(O)C(OP(=O)(O)O)C2NC)C(N/C(N)=N/[H])C1O
• InChI: InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38)
• InChIKey: ISHZQVDNXXXTHD-UHFFFAOYSA-N
• XLogP: -7.83
• TPSA: 381.12 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.57
LogP ≤ 5	-7.83
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

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-[2-(2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl)oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate?

The IUPAC name of [2-[2-(2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl)oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate (CID 176522745) is [2-[2-(2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl)oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate.

What is the SMILES notation for [2-[2-(2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl)oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate?

The canonical SMILES for [2-[2-(2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl)oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate is [H]/N=C(\N)NC1C(O)C(O)C(OC2OC(C)C(O)(CO)C2OC2OC(CO)C(O)C(OP(=O)(O)O)C2NC)C(N/C(N)=N/[H])C1O.

What is the InChIKey of [2-[2-(2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl)oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate?

The InChIKey is ISHZQVDNXXXTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N7O15P/c1-5-21(35,4-30)16(42-17-9(26-2)15(43-44(36,37)38)10(31)6(3-29)40-17)18(39-5)41-14-8(28-20(24)25)11(32)7(27-19(22)23)12(33)13(14)34/h5-18,26,29-35H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)(H2,36,37,38).

What are the key properties of [2-[2-(2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl)oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate?

[2-[2-(2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl)oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate has a molecular weight of 663.57 g/mol, XLogP of -7.83, 11 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2,4-dicarbamimidamido-3,5,6-trihydroxycyclohexyl)oxy-4-hydroxy-4-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-4-yl] dihydrogen phosphate is sourced from PubChem (CID 176522745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).