7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,3-dihexylpurine-2,6-dione

C22H36N4O7 — CID 18661185

IUPAC7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,3-dihexylpurine-2,6-dione
SMILESCCCCCCn1c(=O)c2c(ncn2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n(CCCCCC)c1=O
InChIInChI=1S/C22H36N4O7/c1-3-5-7-9-11-24-19-16(20(30)25(22(24)31)12-10-8-6-4-2)26(14-23-19)33-21-18(29)17(28)15(13-27)32-21/h14-15,17-18,21,27-29H,3-13H2,1-2H3/t15-,17-,18-,21+/m1/s1
InChIKeyNFRMETPKPHQJSK-FLTJSSMESA-N
MW468.55 g/mol
LogP0.39
Rot. Bonds13

About 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,3-dihexylpurine-2,6-dione

7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,3-dihexylpurine-2,6-dione (PubChem CID 18661185) has the molecular formula C22H36N4O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,3-dihexylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,3-dihexylpurine-2,6-dione
PubChem CID18661185
Molecular FormulaC22H36N4O7
Molecular Weight468.55 g/mol
Exact Mass468.26
IUPAC Name7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,3-dihexylpurine-2,6-dione
SMILESCCCCCCn1c(=O)c2c(ncn2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n(CCCCCC)c1=O
InChIInChI=1S/C22H36N4O7/c1-3-5-7-9-11-24-19-16(20(30)25(22(24)31)12-10-8-6-4-2)26(14-23-19)33-21-18(29)17(28)15(13-27)32-21/h14-15,17-18,21,27-29H,3-13H2,1-2H3/t15-,17-,18-,21+/m1/s1
InChIKeyNFRMETPKPHQJSK-FLTJSSMESA-N
XLogP0.39
TPSA140.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
CID 57299123
7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3H-purine-2,6-dione
CID 54398032
3-butyl-1-(4,5-dihydroxypentyl)-7-methylpurine-2,6-dione
CID 3070272
(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
CID 175477848
(2S,3S,4R,5R)-5-(1,3-dibutyl-2,6-dioxopurin-7-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide
CID 10478240
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
1-butyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 102152335
1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione
CID 14416834
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dodecane-1-sulfonate
CID 101464980
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;octanoic acid
CID 170429915
(3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 24802436
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,3-dihexylpurine-2,6-dione?
The IUPAC name of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,3-dihexylpurine-2,6-dione (CID 18661185) is 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,3-dihexylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,3-dihexylpurine-2,6-dione?
The canonical SMILES for 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,3-dihexylpurine-2,6-dione is CCCCCCn1c(=O)c2c(ncn2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n(CCCCCC)c1=O.
What is the InChIKey of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,3-dihexylpurine-2,6-dione?
The InChIKey is NFRMETPKPHQJSK-FLTJSSMESA-N. The full InChI is InChI=1S/C22H36N4O7/c1-3-5-7-9-11-24-19-16(20(30)25(22(24)31)12-10-8-6-4-2)26(14-23-19)33-21-18(29)17(28)15(13-27)32-21/h14-15,17-18,21,27-29H,3-13H2,1-2H3/t15-,17-,18-,21+/m1/s1.
What are the key properties of 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,3-dihexylpurine-2,6-dione?
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,3-dihexylpurine-2,6-dione has a molecular weight of 468.55 g/mol, XLogP of 0.39, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,3-dihexylpurine-2,6-dione is sourced from PubChem (CID 18661185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).