[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(hexylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C18H29N6O8P — CID 169308951

About [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(hexylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(hexylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 169308951) has the molecular formula C18H29N6O8P and a molecular weight of 488.44 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(hexylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(hexylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 169308951
• Molecular Formula: C18H29N6O8P
• Molecular Weight: 488.44 g/mol
• Exact Mass: 488.18
• IUPAC Name: [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(hexylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: CCCCCCNC(=O)C[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)O
• InChI: InChI=1S/C18H29N6O8P/c1-2-3-4-5-6-20-12(25)7-10-11(8-31-33(28,29)30)32-17(14(10)26)24-9-21-13-15(24)22-18(19)23-16(13)27/h9-11,14,17,26H,2-8H2,1H3,(H,20,25)(H2,28,29,30)(H3,19,22,23,27)/t10-,11-,14-,17-/m1/s1
• InChIKey: NXCKSJNCICXJAX-HVLAWGQMSA-N
• XLogP: -0.23
• TPSA: 214.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.44
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(hexylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(hexylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 169308951) is [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(hexylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(hexylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(hexylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is CCCCCCNC(=O)C[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)O.

What is the InChIKey of [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(hexylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is NXCKSJNCICXJAX-HVLAWGQMSA-N. The full InChI is InChI=1S/C18H29N6O8P/c1-2-3-4-5-6-20-12(25)7-10-11(8-31-33(28,29)30)32-17(14(10)26)24-9-21-13-15(24)22-18(19)23-16(13)27/h9-11,14,17,26H,2-8H2,1H3,(H,20,25)(H2,28,29,30)(H3,19,22,23,27)/t10-,11-,14-,17-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(hexylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(hexylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 488.44 g/mol, XLogP of -0.23, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(hexylamino)-2-oxoethyl]-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 169308951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).