N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide

C26H37N7O4 — CID 130228092

IUPACN-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide
SMILESCN(CCCNC(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C26H37N7O4/c1-26(2,3)17-8-6-16(7-9-17)12-19(34)28-10-5-11-32(4)13-18-21(35)22(36)25(37-18)33-15-31-20-23(27)29-14-30-24(20)33/h6-9,14-15,18,21-22,25,35-36H,5,10-13H2,1-4H3,(H,28,34)(H2,27,29,30)/t18-,21?,22?,25-/m1/s1
InChIKeyJHAHYPJLVZVQQB-CISKAWLMSA-N
MW511.63 g/mol
LogP1.01
Rot. Bonds9

About N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide

N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide (PubChem CID 130228092) has the molecular formula C26H37N7O4 and a molecular weight of 511.63 g/mol. Its IUPAC name is N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide
PubChem CID130228092
Molecular FormulaC26H37N7O4
Molecular Weight511.63 g/mol
Exact Mass511.29
IUPAC NameN-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide
SMILESCN(CCCNC(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C26H37N7O4/c1-26(2,3)17-8-6-16(7-9-17)12-19(34)28-10-5-11-32(4)13-18-21(35)22(36)25(37-18)33-15-31-20-23(27)29-14-30-24(20)33/h6-9,14-15,18,21-22,25,35-36H,5,10-13H2,1-4H3,(H,28,34)(H2,27,29,30)/t18-,21?,22?,25-/m1/s1
InChIKeyJHAHYPJLVZVQQB-CISKAWLMSA-N
XLogP1.01
TPSA151.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 57384118
1-[2-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(4-tert-butylphenyl)methyl]urea
CID 67988983
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea
CID 57406777
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea
CID 57406960
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[2-(pyridin-2-ylamino)ethyl]amino]methyl]oxolane-3,4-diol
CID 130214923
(2R,3S,4R)-2-[[3-aminopropyl(methyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46874021
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 67973700
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
CID 14184914
N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide
CID 67973266
3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propanehydrazide;sulfuric acid
CID 66855008
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[2-(4-hydroxyphenyl)ethylamino]ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214940
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[(4-fluorophenyl)methylamino]ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214884

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide?
The IUPAC name of N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide (CID 130228092) is N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide.
What is the SMILES notation for N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide?
The canonical SMILES for N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide is CN(CCCNC(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O.
What is the InChIKey of N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide?
The InChIKey is JHAHYPJLVZVQQB-CISKAWLMSA-N. The full InChI is InChI=1S/C26H37N7O4/c1-26(2,3)17-8-6-16(7-9-17)12-19(34)28-10-5-11-32(4)13-18-21(35)22(36)25(37-18)33-15-31-20-23(27)29-14-30-24(20)33/h6-9,14-15,18,21-22,25,35-36H,5,10-13H2,1-4H3,(H,28,34)(H2,27,29,30)/t18-,21?,22?,25-/m1/s1.
What are the key properties of N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide?
N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide has a molecular weight of 511.63 g/mol, XLogP of 1.01, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide is sourced from PubChem (CID 130228092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).