[[(2R,5R)-3-[[[1-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C26H48N7O18P3S2 — CID 174035305

About [[(2R,5R)-3-[[[1-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-3-[[[1-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 174035305) has the molecular formula C26H48N7O18P3S2 and a molecular weight of 903.76 g/mol. Its IUPAC name is [[(2R,5R)-3-[[[1-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-3-[[[1-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 174035305
• Molecular Formula: C26H48N7O18P3S2
• Molecular Weight: 903.76 g/mol
• Exact Mass: 903.17
• IUPAC Name: [[(2R,5R)-3-[[[1-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CC(C)(CNC(=O)CCOCCOCCOCCOCCN)SSCOC1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C26H48N7O18P3S2/c1-26(2,15-29-20(34)3-5-43-7-9-45-11-12-46-10-8-44-6-4-27)56-55-17-47-18-13-21(33-16-30-22-23(33)31-25(28)32-24(22)35)49-19(18)14-48-53(39,40)51-54(41,42)50-52(36,37)38/h16,18-19,21H,3-15,17,27H2,1-2H3,(H,29,34)(H,39,40)(H,41,42)(H2,36,37,38)(H3,28,31,32,35)/t18?,19-,21-/m1/s1
• InChIKey: HJBXZQPXIOIWQY-NYKYFDBJSA-N
• XLogP: 0.37
• TPSA: 359.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.76
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-3-[[[1-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5R)-3-[[[1-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 174035305) is [[(2R,5R)-3-[[[1-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5R)-3-[[[1-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5R)-3-[[[1-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CC(C)(CNC(=O)CCOCCOCCOCCOCCN)SSCOC1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [[(2R,5R)-3-[[[1-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is HJBXZQPXIOIWQY-NYKYFDBJSA-N. The full InChI is InChI=1S/C26H48N7O18P3S2/c1-26(2,15-29-20(34)3-5-43-7-9-45-11-12-46-10-8-44-6-4-27)56-55-17-47-18-13-21(33-16-30-22-23(33)31-25(28)32-24(22)35)49-19(18)14-48-53(39,40)51-54(41,42)50-52(36,37)38/h16,18-19,21H,3-15,17,27H2,1-2H3,(H,29,34)(H,39,40)(H,41,42)(H2,36,37,38)(H3,28,31,32,35)/t18?,19-,21-/m1/s1.

What are the key properties of [[(2R,5R)-3-[[[1-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,5R)-3-[[[1-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 903.76 g/mol, XLogP of 0.37, 29 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-3-[[[1-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-2-methylpropan-2-yl]disulfanyl]methoxy]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 174035305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).