4-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbutanamide

C17H27N7O3 — CID 110153784

IUPAC4-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbutanamide
SMILESCN(C(=O)CCCN)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1
InChIInChI=1S/C17H27N7O3/c1-23(13(26)3-2-6-18)11-4-5-17(27,12(25)7-11)8-24-10-22-14-15(19)20-9-21-16(14)24/h9-12,25,27H,2-8,18H2,1H3,(H2,19,20,21)/t11-,12+,17+/m0/s1
InChIKeyXHSWDEPRSDXGSM-XWCIJXRUSA-N
MW377.45 g/mol
LogP-0.75
Rot. Bonds6

About 4-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbutanamide

4-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbutanamide (PubChem CID 110153784) has the molecular formula C17H27N7O3 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbutanamide
PubChem CID110153784
Molecular FormulaC17H27N7O3
Molecular Weight377.45 g/mol
Exact Mass377.22
IUPAC Name4-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbutanamide
SMILESCN(C(=O)CCCN)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1
InChIInChI=1S/C17H27N7O3/c1-23(13(26)3-2-6-18)11-4-5-17(27,12(25)7-11)8-24-10-22-14-15(19)20-9-21-16(14)24/h9-12,25,27H,2-8,18H2,1H3,(H2,19,20,21)/t11-,12+,17+/m0/s1
InChIKeyXHSWDEPRSDXGSM-XWCIJXRUSA-N
XLogP-0.75
TPSA156.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbutanamide with MolForge

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Related Compounds

5-(6-Aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol
CID 2999329
1-[(6-Aminopurin-9-yl)methyl]-4-(methylamino)cyclohexane-1,2-diol
CID 171356860
(1R,2S,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol
CID 2312793
2-cyclopentyl-N-[(1R,2S,3S,4R)-4-[6-(dimethylamino)purin-9-yl]-2,3-dihydroxycyclohexyl]acetamide
CID 155901480
(1S,2R,5S)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol
CID 40627318
(1R,2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclohexan-1-ol
CID 7085388
9-[(1R,3S,4R)-3-Hydroxy-4-hydroxymethylcyclohexanyl]adenine
CID 10754028
N-[(1S,2R,3S,4R)-4-[6-(cyclohexylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 25264705
N-[4-[6-(cyclohexylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 74438664
N-[4-[6-amino-2-(cyclohexylmethyldiazenyl)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 90747238
(2R,3R,4S)-5-[6-(cyclohexylamino)purin-9-yl]-2-methylhexane-1,3,4-triol
CID 117607534
(2S)-2-amino-N-[2-chloro-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-6-yl]-N-(dicyclopropylmethyl)-3-methylbutanamide
CID 152637979

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbutanamide?
The IUPAC name of 4-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbutanamide (CID 110153784) is 4-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbutanamide.
What is the SMILES notation for 4-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbutanamide?
The canonical SMILES for 4-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbutanamide is CN(C(=O)CCCN)[C@H]1CC[C@@](O)(Cn2cnc3c(N)ncnc32)[C@H](O)C1.
What is the InChIKey of 4-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbutanamide?
The InChIKey is XHSWDEPRSDXGSM-XWCIJXRUSA-N. The full InChI is InChI=1S/C17H27N7O3/c1-23(13(26)3-2-6-18)11-4-5-17(27,12(25)7-11)8-24-10-22-14-15(19)20-9-21-16(14)24/h9-12,25,27H,2-8,18H2,1H3,(H2,19,20,21)/t11-,12+,17+/m0/s1.
What are the key properties of 4-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbutanamide?
4-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbutanamide has a molecular weight of 377.45 g/mol, XLogP of -0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbutanamide is sourced from PubChem (CID 110153784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).