[6-aminohexoxy(oxido)phosphoryl] [[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C16H26N6O16P4-4 — CID 140603354

About [6-aminohexoxy(oxido)phosphoryl] [[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

[6-aminohexoxy(oxido)phosphoryl] [[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 140603354) has the molecular formula C16H26N6O16P4-4 and a molecular weight of 682.31 g/mol. Its IUPAC name is [6-aminohexoxy(oxido)phosphoryl] [[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [6-aminohexoxy(oxido)phosphoryl] [[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 140603354
• Molecular Formula: C16H26N6O16P4-4
• Molecular Weight: 682.31 g/mol
• Exact Mass: 682.04
• IUPAC Name: [6-aminohexoxy(oxido)phosphoryl] [[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• SMILES: NCCCCCCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1O
• InChI: InChI=1S/C16H30N6O16P4/c17-5-3-1-2-4-6-33-39(25,26)36-41(29,30)38-42(31,32)37-40(27,28)34-8-11-10(23)7-12(35-11)22-9-19-13-14(22)20-16(18)21-15(13)24/h9-12,23H,1-8,17H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H3,18,20,21,24)/p-4/t10?,11-,12-/m1/s1
• InChIKey: VKQSXLQOUWBVQP-PQDIPPBSSA-J
• XLogP: -2.17
• TPSA: 351.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.31
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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 [6-aminohexoxy(oxido)phosphoryl] [[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of [6-aminohexoxy(oxido)phosphoryl] [[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 140603354) is [6-aminohexoxy(oxido)phosphoryl] [[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [6-aminohexoxy(oxido)phosphoryl] [[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for [6-aminohexoxy(oxido)phosphoryl] [[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is NCCCCCCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1O.

What is the InChIKey of [6-aminohexoxy(oxido)phosphoryl] [[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The InChIKey is VKQSXLQOUWBVQP-PQDIPPBSSA-J. The full InChI is InChI=1S/C16H30N6O16P4/c17-5-3-1-2-4-6-33-39(25,26)36-41(29,30)38-42(31,32)37-40(27,28)34-8-11-10(23)7-12(35-11)22-9-19-13-14(22)20-16(18)21-15(13)24/h9-12,23H,1-8,17H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H3,18,20,21,24)/p-4/t10?,11-,12-/m1/s1.

What are the key properties of [6-aminohexoxy(oxido)phosphoryl] [[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

[6-aminohexoxy(oxido)phosphoryl] [[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 682.31 g/mol, XLogP of -2.17, 17 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [6-aminohexoxy(oxido)phosphoryl] [[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 140603354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).