(2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide

C21H34N8O4 — CID 110158372

IUPAC(2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide
SMILESCC(=O)NCCCC[C@H](N)C(=O)N(C)[C@@H]1CC[C@](O)(Cn2cnc3c(N)ncnc32)[C@@H](O)C1
InChIInChI=1S/C21H34N8O4/c1-13(30)24-8-4-3-5-15(22)20(32)28(2)14-6-7-21(33,16(31)9-14)10-29-12-27-17-18(23)25-11-26-19(17)29/h11-12,14-16,31,33H,3-10,22H2,1-2H3,(H,24,30)(H2,23,25,26)/t14-,15+,16+,21+/m1/s1
InChIKeyYEPAPGWIPJMJEY-JXSLOMFPSA-N
MW462.56 g/mol
LogP-0.85
Rot. Bonds9

About (2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide

(2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide (PubChem CID 110158372) has the molecular formula C21H34N8O4 and a molecular weight of 462.56 g/mol. Its IUPAC name is (2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide.

Molecular Properties

Compound Name(2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide
PubChem CID110158372
Molecular FormulaC21H34N8O4
Molecular Weight462.56 g/mol
Exact Mass462.27
IUPAC Name(2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide
SMILESCC(=O)NCCCC[C@H](N)C(=O)N(C)[C@@H]1CC[C@](O)(Cn2cnc3c(N)ncnc32)[C@@H](O)C1
InChIInChI=1S/C21H34N8O4/c1-13(30)24-8-4-3-5-15(22)20(32)28(2)14-6-7-21(33,16(31)9-14)10-29-12-27-17-18(23)25-11-26-19(17)29/h11-12,14-16,31,33H,3-10,22H2,1-2H3,(H,24,30)(H2,23,25,26)/t14-,15+,16+,21+/m1/s1
InChIKeyYEPAPGWIPJMJEY-JXSLOMFPSA-N
XLogP-0.85
TPSA185.51 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide with MolForge

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Related Compounds

4-(3-aminopropoxy)-N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylbenzamide
CID 110153803
N-[(1S,3R,4R)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 110163251
2-[2-[[(1S,3R,4R)-4-[(2,6-diaminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-methylamino]-2-oxoethoxy]acetic acid
CID 110154229
N-[(5S)-5-amino-6-[(3R,4S)-4-(6-aminopurin-9-yl)-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-6-oxohexyl]acetamide
CID 110154471
N-[3-(6-aminopurin-9-yl)propyl]-2-methylprop-2-enamide
CID 137499406
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
[(1R,2S)-2-[(6-aminopurin-9-yl)methyl]-2-fluorocyclopropyl]methyl acetate
CID 3011506
2-acetamido-3-(6-aminopurin-9-yl)propanoic acid
CID 64580913
[2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate
CID 70449513
[(Z)-2-[1-[(6-aminopurin-9-yl)methyl]cyclopropyl]prop-1-enyl]phosphonic acid
CID 21070159
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-6-(carbamoylamino)hexanamide
CID 101288446

Frequently Asked Questions

What is the IUPAC name of (2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide?
The IUPAC name of (2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide (CID 110158372) is (2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide.
What is the SMILES notation for (2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide?
The canonical SMILES for (2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide is CC(=O)NCCCC[C@H](N)C(=O)N(C)[C@@H]1CC[C@](O)(Cn2cnc3c(N)ncnc32)[C@@H](O)C1.
What is the InChIKey of (2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide?
The InChIKey is YEPAPGWIPJMJEY-JXSLOMFPSA-N. The full InChI is InChI=1S/C21H34N8O4/c1-13(30)24-8-4-3-5-15(22)20(32)28(2)14-6-7-21(33,16(31)9-14)10-29-12-27-17-18(23)25-11-26-19(17)29/h11-12,14-16,31,33H,3-10,22H2,1-2H3,(H,24,30)(H2,23,25,26)/t14-,15+,16+,21+/m1/s1.
What are the key properties of (2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide?
(2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide has a molecular weight of 462.56 g/mol, XLogP of -0.85, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-acetamido-2-amino-N-[(1R,3S,4S)-4-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxycyclohexyl]-N-methylhexanamide is sourced from PubChem (CID 110158372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).