N-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide

C17H24ClN5O5 — CID 87794572

IUPACN-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide
SMILESCCCCCCC(=O)Nc1nc(Cl)nc2c1ncn2C1OC(CO)C(O)C1O
InChIInChI=1S/C17H24ClN5O5/c1-2-3-4-5-6-10(25)20-14-11-15(22-17(18)21-14)23(8-19-11)16-13(27)12(26)9(7-24)28-16/h8-9,12-13,16,24,26-27H,2-7H2,1H3,(H,20,21,22,25)
InChIKeyVAEJLFDZANASKQ-UHFFFAOYSA-N
MW413.86 g/mol
LogP1.00
Rot. Bonds8

About N-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide

N-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide (PubChem CID 87794572) has the molecular formula C17H24ClN5O5 and a molecular weight of 413.86 g/mol. Its IUPAC name is N-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide.

Molecular Properties

Compound NameN-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide
PubChem CID87794572
Molecular FormulaC17H24ClN5O5
Molecular Weight413.86 g/mol
Exact Mass413.15
IUPAC NameN-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide
SMILESCCCCCCC(=O)Nc1nc(Cl)nc2c1ncn2C1OC(CO)C(O)C1O
InChIInChI=1S/C17H24ClN5O5/c1-2-3-4-5-6-10(25)20-14-11-15(22-17(18)21-14)23(8-19-11)16-13(27)12(26)9(7-24)28-16/h8-9,12-13,16,24,26-27H,2-7H2,1H3,(H,20,21,22,25)
InChIKeyVAEJLFDZANASKQ-UHFFFAOYSA-N
XLogP1.00
TPSA142.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
2-[(2R,5R)-5-[2-chloro-6-(dodecylcarbamoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
CID 163589532
2-[(2R,4S,5R)-5-[2-chloro-6-(dodecoxycarbonylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethylphosphonic acid
CID 158324478
N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octanamide
CID 46832253
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 101114239
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]decanamide
CID 132572697
N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide
CID 12851376
actinium;(2R,3R,4S,5R)-2-(2,6-dichloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59060553
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,5R)-2-[2-chloro-6-[2-(4-methylphenyl)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57075638
(4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166028169

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide?
The IUPAC name of N-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide (CID 87794572) is N-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide.
What is the SMILES notation for N-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide?
The canonical SMILES for N-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide is CCCCCCC(=O)Nc1nc(Cl)nc2c1ncn2C1OC(CO)C(O)C1O.
What is the InChIKey of N-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide?
The InChIKey is VAEJLFDZANASKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O5/c1-2-3-4-5-6-10(25)20-14-11-15(22-17(18)21-14)23(8-19-11)16-13(27)12(26)9(7-24)28-16/h8-9,12-13,16,24,26-27H,2-7H2,1H3,(H,20,21,22,25).
What are the key properties of N-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide?
N-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide has a molecular weight of 413.86 g/mol, XLogP of 1.00, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]heptanamide is sourced from PubChem (CID 87794572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).