4-[(2R,5R)-5-[6-amino-2-(2-cyclohexylethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]butanamide

C21H32N6O4 — CID 57200815

IUPAC4-[(2R,5R)-5-[6-amino-2-(2-cyclohexylethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]butanamide
SMILESNC(=O)CCC[C@H]1O[C@@H](n2cnc3c(N)nc(CCC4CCCCC4)nc32)C(O)C1O
InChIInChI=1S/C21H32N6O4/c22-14(28)8-4-7-13-17(29)18(30)21(31-13)27-11-24-16-19(23)25-15(26-20(16)27)10-9-12-5-2-1-3-6-12/h11-13,17-18,21,29-30H,1-10H2,(H2,22,28)(H2,23,25,26)/t13-,17?,18?,21-/m1/s1
InChIKeyTWAPDSUISPLDME-OBYICVBYSA-N
MW432.53 g/mol
LogP1.20
Rot. Bonds8

About 4-[(2R,5R)-5-[6-amino-2-(2-cyclohexylethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]butanamide

4-[(2R,5R)-5-[6-amino-2-(2-cyclohexylethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]butanamide (PubChem CID 57200815) has the molecular formula C21H32N6O4 and a molecular weight of 432.53 g/mol. Its IUPAC name is 4-[(2R,5R)-5-[6-amino-2-(2-cyclohexylethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]butanamide.

Molecular Properties

Compound Name4-[(2R,5R)-5-[6-amino-2-(2-cyclohexylethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]butanamide
PubChem CID57200815
Molecular FormulaC21H32N6O4
Molecular Weight432.53 g/mol
Exact Mass432.25
IUPAC Name4-[(2R,5R)-5-[6-amino-2-(2-cyclohexylethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]butanamide
SMILESNC(=O)CCC[C@H]1O[C@@H](n2cnc3c(N)nc(CCC4CCCCC4)nc32)C(O)C1O
InChIInChI=1S/C21H32N6O4/c22-14(28)8-4-7-13-17(29)18(30)21(31-13)27-11-24-16-19(23)25-15(26-20(16)27)10-9-12-5-2-1-3-6-12/h11-13,17-18,21,29-30H,1-10H2,(H2,22,28)(H2,23,25,26)/t13-,17?,18?,21-/m1/s1
InChIKeyTWAPDSUISPLDME-OBYICVBYSA-N
XLogP1.20
TPSA162.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide
CID 123164013
3-[(2S,3R,4R,5R)-5-[6-amino-2-[3-[4-(hydroxymethyl)cyclohexyl]prop-2-ynyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]propanamide
CID 67481158
cyclopentyl 4-[2-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate
CID 70915452
2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 14842857
(3S,4R,5S)-2-[6-amino-2-(2-cyclohexylethoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874471
3-[(2R,3S,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propanamide
CID 46874719
(2R,5R)-2-[6-amino-2-(2-cyclopentylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57030250
(3S,4R,5S)-2-(6-amino-2-hexylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 70812240
(4-oxoazetidin-2-yl) 4-[2-[6-amino-9-[(2R,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]ethyl]piperidine-1-carboxylate
CID 70806194
5-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentanoic acid
CID 91081072
cyclobutyl 4-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]propyl]piperidine-1-carboxylate;ethane
CID 91352228
(3R)-2-[6-amino-2-[1-(3-cyclohexylpropyl)pyrazol-4-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71000005

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5R)-5-[6-amino-2-(2-cyclohexylethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]butanamide?
The IUPAC name of 4-[(2R,5R)-5-[6-amino-2-(2-cyclohexylethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]butanamide (CID 57200815) is 4-[(2R,5R)-5-[6-amino-2-(2-cyclohexylethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]butanamide.
What is the SMILES notation for 4-[(2R,5R)-5-[6-amino-2-(2-cyclohexylethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]butanamide?
The canonical SMILES for 4-[(2R,5R)-5-[6-amino-2-(2-cyclohexylethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]butanamide is NC(=O)CCC[C@H]1O[C@@H](n2cnc3c(N)nc(CCC4CCCCC4)nc32)C(O)C1O.
What is the InChIKey of 4-[(2R,5R)-5-[6-amino-2-(2-cyclohexylethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]butanamide?
The InChIKey is TWAPDSUISPLDME-OBYICVBYSA-N. The full InChI is InChI=1S/C21H32N6O4/c22-14(28)8-4-7-13-17(29)18(30)21(31-13)27-11-24-16-19(23)25-15(26-20(16)27)10-9-12-5-2-1-3-6-12/h11-13,17-18,21,29-30H,1-10H2,(H2,22,28)(H2,23,25,26)/t13-,17?,18?,21-/m1/s1.
What are the key properties of 4-[(2R,5R)-5-[6-amino-2-(2-cyclohexylethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]butanamide?
4-[(2R,5R)-5-[6-amino-2-(2-cyclohexylethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]butanamide has a molecular weight of 432.53 g/mol, XLogP of 1.20, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5R)-5-[6-amino-2-(2-cyclohexylethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]butanamide is sourced from PubChem (CID 57200815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).