1-[9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea

C14H20N6O5 — CID 46877243

IUPAC1-[9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C14H20N6O5/c1-3-15-13(23)19-10-8-11(17-5-16-10)20(6-18-8)12-14(2,24)9(22)7(4-21)25-12/h5-7,9,12,21-22,24H,3-4H2,1-2H3,(H2,15,16,17,19,23)/t7-,9-,12?,14-/m1/s1
InChIKeyOTSAJYKHBISLHZ-YSPIXWLVSA-N
MW352.35 g/mol
LogP-1.03
Rot. Bonds4

About 1-[9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea

1-[9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea (PubChem CID 46877243) has the molecular formula C14H20N6O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-[9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea
PubChem CID46877243
Molecular FormulaC14H20N6O5
Molecular Weight352.35 g/mol
Exact Mass352.15
IUPAC Name1-[9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O
InChIInChI=1S/C14H20N6O5/c1-3-15-13(23)19-10-8-11(17-5-16-10)20(6-18-8)12-14(2,24)9(22)7(4-21)25-12/h5-7,9,12,21-22,24H,3-4H2,1-2H3,(H2,15,16,17,19,23)/t7-,9-,12?,14-/m1/s1
InChIKeyOTSAJYKHBISLHZ-YSPIXWLVSA-N
XLogP-1.03
TPSA154.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 5-1.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4R,5R)-2-[6-(2-hydroxyethylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 5273501
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(propoxyamino)purin-9-yl]oxolane-3,4-diol
CID 87668297
amino-[[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]amino]phosphinic acid
CID 5273514
(3R,4R,5R)-2-[6-(cyclohexylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 46876783
(2R,3R,4S,5R)-5-(hydroxymethyl)-3-methyl-2-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 58691067
(2R,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 124554369
(2R,4S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 59998679
(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 122362415
(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162030901
(3R,4R,5R)-5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)-3-methyloxolane-3,4-diol
CID 46877246
(2R,3R,4R,5R)-2-[6-(2-bicyclo[2.2.1]heptanylamino)purin-9-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 44582724
(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(2-piperidin-1-ylethylamino)purin-9-yl]oxolane-3,4-diol
CID 10430618

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea?
The IUPAC name of 1-[9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea (CID 46877243) is 1-[9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea.
What is the SMILES notation for 1-[9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea?
The canonical SMILES for 1-[9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea is CCNC(=O)Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@]1(C)O.
What is the InChIKey of 1-[9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea?
The InChIKey is OTSAJYKHBISLHZ-YSPIXWLVSA-N. The full InChI is InChI=1S/C14H20N6O5/c1-3-15-13(23)19-10-8-11(17-5-16-10)20(6-18-8)12-14(2,24)9(22)7(4-21)25-12/h5-7,9,12,21-22,24H,3-4H2,1-2H3,(H2,15,16,17,19,23)/t7-,9-,12?,14-/m1/s1.
What are the key properties of 1-[9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea?
1-[9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea has a molecular weight of 352.35 g/mol, XLogP of -1.03, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea is sourced from PubChem (CID 46877243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).