3-cyclohexyl-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide

C19H27N5O6 — CID 169275383

IUPAC3-cyclohexyl-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide
SMILESO=C(CCC1CCCCC1)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C19H27N5O6/c25-8-11-14(27)15(28)18(30-11)24-9-20-13-16(24)22-19(23-17(13)29)21-12(26)7-6-10-4-2-1-3-5-10/h9-11,14-15,18,25,27-28H,1-8H2,(H2,21,22,23,26,29)/t11-,14-,15-,18-/m1/s1
InChIKeyCGNWUVDDZYZTMQ-XKLVTHTNSA-N
MW421.45 g/mol
LogP0.03
Rot. Bonds6

About 3-cyclohexyl-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide

3-cyclohexyl-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide (PubChem CID 169275383) has the molecular formula C19H27N5O6 and a molecular weight of 421.45 g/mol. Its IUPAC name is 3-cyclohexyl-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide
PubChem CID169275383
Molecular FormulaC19H27N5O6
Molecular Weight421.45 g/mol
Exact Mass421.20
IUPAC Name3-cyclohexyl-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide
SMILESO=C(CCC1CCCCC1)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C19H27N5O6/c25-8-11-14(27)15(28)18(30-11)24-9-20-13-16(24)22-19(23-17(13)29)21-12(26)7-6-10-4-2-1-3-5-10/h9-11,14-15,18,25,27-28H,1-8H2,(H2,21,22,23,26,29)/t11-,14-,15-,18-/m1/s1
InChIKeyCGNWUVDDZYZTMQ-XKLVTHTNSA-N
XLogP0.03
TPSA162.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 50.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

[6-oxo-9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-purin-2-yl]urea
CID 135457385
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
CID 156630904
N-[9-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 137263780
N-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]adamantane-1-carboxamide
CID 135912817
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
CID 155898515
N-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-(3-methylphenoxy)acetamide
CID 135422863
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(propylamino)-1H-purin-6-one
CID 135501950
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
CID 137090331
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide
CID 139660972
2-(chloromethyl)-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135417307

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide?
The IUPAC name of 3-cyclohexyl-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide (CID 169275383) is 3-cyclohexyl-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide.
What is the SMILES notation for 3-cyclohexyl-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide?
The canonical SMILES for 3-cyclohexyl-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide is O=C(CCC1CCCCC1)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 3-cyclohexyl-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide?
The InChIKey is CGNWUVDDZYZTMQ-XKLVTHTNSA-N. The full InChI is InChI=1S/C19H27N5O6/c25-8-11-14(27)15(28)18(30-11)24-9-20-13-16(24)22-19(23-17(13)29)21-12(26)7-6-10-4-2-1-3-5-10/h9-11,14-15,18,25,27-28H,1-8H2,(H2,21,22,23,26,29)/t11-,14-,15-,18-/m1/s1.
What are the key properties of 3-cyclohexyl-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide?
3-cyclohexyl-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide has a molecular weight of 421.45 g/mol, XLogP of 0.03, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide is sourced from PubChem (CID 169275383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).