(2S,3S,4R,5R)-5-(1,3-dibutyl-2,6-dioxopurin-7-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide

C20H31N5O6 — CID 10478240

IUPAC(2S,3S,4R,5R)-5-(1,3-dibutyl-2,6-dioxopurin-7-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide
SMILESCCCCn1c(=O)c2c(ncn2[C@@H]2O[C@H](C(=O)N(C)C)[C@@H](O)[C@H]2O)n(CCCC)c1=O
InChIInChI=1S/C20H31N5O6/c1-5-7-9-23-16-12(17(28)24(20(23)30)10-8-6-2)25(11-21-16)19-14(27)13(26)15(31-19)18(29)22(3)4/h11,13-15,19,26-27H,5-10H2,1-4H3/t13-,14+,15-,19+/m0/s1
InChIKeyGQOMSVTXZFYGHP-QCUYGVNKSA-N
MW437.50 g/mol
LogP-0.33
Rot. Bonds8

About (2S,3S,4R,5R)-5-(1,3-dibutyl-2,6-dioxopurin-7-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide

(2S,3S,4R,5R)-5-(1,3-dibutyl-2,6-dioxopurin-7-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide (PubChem CID 10478240) has the molecular formula C20H31N5O6 and a molecular weight of 437.50 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(1,3-dibutyl-2,6-dioxopurin-7-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-(1,3-dibutyl-2,6-dioxopurin-7-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide
PubChem CID10478240
Molecular FormulaC20H31N5O6
Molecular Weight437.50 g/mol
Exact Mass437.23
IUPAC Name(2S,3S,4R,5R)-5-(1,3-dibutyl-2,6-dioxopurin-7-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide
SMILESCCCCn1c(=O)c2c(ncn2[C@@H]2O[C@H](C(=O)N(C)C)[C@@H](O)[C@H]2O)n(CCCC)c1=O
InChIInChI=1S/C20H31N5O6/c1-5-7-9-23-16-12(17(28)24(20(23)30)10-8-6-2)25(11-21-16)19-14(27)13(26)15(31-19)18(29)22(3)4/h11,13-15,19,26-27H,5-10H2,1-4H3/t13-,14+,15-,19+/m0/s1
InChIKeyGQOMSVTXZFYGHP-QCUYGVNKSA-N
XLogP-0.33
TPSA131.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(1R,2R,3S,4R,5S)-4-(1,3-dibutyl-2,6-dioxopurin-7-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 10071520
(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide
CID 21128963
7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1,3-dihexylpurine-2,6-dione
CID 18661185
1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
CID 57299123
1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione
CID 20601395
1-butyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-one
CID 102152335
5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 72641180
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
1-(3-aminopropyl)-3-butyl-7-ethylpurine-2,6-dione
CID 82466611
1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione
CID 82466610
1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione
CID 82466206

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(1,3-dibutyl-2,6-dioxopurin-7-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-5-(1,3-dibutyl-2,6-dioxopurin-7-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide (CID 10478240) is (2S,3S,4R,5R)-5-(1,3-dibutyl-2,6-dioxopurin-7-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-5-(1,3-dibutyl-2,6-dioxopurin-7-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-5-(1,3-dibutyl-2,6-dioxopurin-7-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide is CCCCn1c(=O)c2c(ncn2[C@@H]2O[C@H](C(=O)N(C)C)[C@@H](O)[C@H]2O)n(CCCC)c1=O.
What is the InChIKey of (2S,3S,4R,5R)-5-(1,3-dibutyl-2,6-dioxopurin-7-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide?
The InChIKey is GQOMSVTXZFYGHP-QCUYGVNKSA-N. The full InChI is InChI=1S/C20H31N5O6/c1-5-7-9-23-16-12(17(28)24(20(23)30)10-8-6-2)25(11-21-16)19-14(27)13(26)15(31-19)18(29)22(3)4/h11,13-15,19,26-27H,5-10H2,1-4H3/t13-,14+,15-,19+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-(1,3-dibutyl-2,6-dioxopurin-7-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide?
(2S,3S,4R,5R)-5-(1,3-dibutyl-2,6-dioxopurin-7-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide has a molecular weight of 437.50 g/mol, XLogP of -0.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-(1,3-dibutyl-2,6-dioxopurin-7-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide is sourced from PubChem (CID 10478240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).