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

C13H17ClN6O4 — CID 123164013

IUPAC4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide
SMILESNC(=O)CCC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C(O)C1O
InChIInChI=1S/C13H17ClN6O4/c14-13-18-10(16)7-11(19-13)20(4-17-7)12-9(23)8(22)5(24-12)2-1-3-6(15)21/h4-5,8-9,12,22-23H,1-3H2,(H2,15,21)(H2,16,18,19)/t5-,8?,9?,12-/m1/s1
InChIKeyZEZIJMFDSKTJNC-UHPBWSRCSA-N
MW356.77 g/mol
LogP-0.66
Rot. Bonds5

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

4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide (PubChem CID 123164013) has the molecular formula C13H17ClN6O4 and a molecular weight of 356.77 g/mol. Its IUPAC name is 4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide.

Molecular Properties

Compound Name4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide
PubChem CID123164013
Molecular FormulaC13H17ClN6O4
Molecular Weight356.77 g/mol
Exact Mass356.10
IUPAC Name4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide
SMILESNC(=O)CCC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C(O)C1O
InChIInChI=1S/C13H17ClN6O4/c14-13-18-10(16)7-11(19-13)20(4-17-7)12-9(23)8(22)5(24-12)2-1-3-6(15)21/h4-5,8-9,12,22-23H,1-3H2,(H2,15,21)(H2,16,18,19)/t5-,8?,9?,12-/m1/s1
InChIKeyZEZIJMFDSKTJNC-UHPBWSRCSA-N
XLogP-0.66
TPSA162.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide with MolForge

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Related Compounds

(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 89189091
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol
CID 86627780
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
4-[(2R,5R)-5-[6-amino-2-(2-cyclohexylethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]butanamide
CID 57200815
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22808534
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
CID 59789638
3-[(2R,3S,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propanamide
CID 46874719
[2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
CID 146474585
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 87672546
(3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 134235464
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 10039594

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide?
The IUPAC name of 4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide (CID 123164013) is 4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide.
What is the SMILES notation for 4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide?
The canonical SMILES for 4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide is NC(=O)CCC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C(O)C1O.
What is the InChIKey of 4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide?
The InChIKey is ZEZIJMFDSKTJNC-UHPBWSRCSA-N. The full InChI is InChI=1S/C13H17ClN6O4/c14-13-18-10(16)7-11(19-13)20(4-17-7)12-9(23)8(22)5(24-12)2-1-3-6(15)21/h4-5,8-9,12,22-23H,1-3H2,(H2,15,21)(H2,16,18,19)/t5-,8?,9?,12-/m1/s1.
What are the key properties of 4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide?
4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide has a molecular weight of 356.77 g/mol, XLogP of -0.66, 5 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-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide is sourced from PubChem (CID 123164013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).