1-[2-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea

C24H34N8O4 — CID 70702057

IUPAC1-[2-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea
SMILESCN(CCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H34N8O4/c1-24(2,3)14-5-7-15(8-6-14)30-23(35)26-9-10-31(4)11-16-18(33)19(34)22(36-16)32-13-29-17-20(25)27-12-28-21(17)32/h5-8,12-13,16,18-19,22,33-34H,9-11H2,1-4H3,(H2,25,27,28)(H2,26,30,35)/t16?,18-,19-,22?/m1/s1
InChIKeyXIHLTKHOHKQVLN-NXMQOFKUSA-N
MW498.59 g/mol
LogP1.08
Rot. Bonds7

About 1-[2-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea

1-[2-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea (PubChem CID 70702057) has the molecular formula C24H34N8O4 and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-[2-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[2-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea
PubChem CID70702057
Molecular FormulaC24H34N8O4
Molecular Weight498.59 g/mol
Exact Mass498.27
IUPAC Name1-[2-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea
SMILESCN(CCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H34N8O4/c1-24(2,3)14-5-7-15(8-6-14)30-23(35)26-9-10-31(4)11-16-18(33)19(34)22(36-16)32-13-29-17-20(25)27-12-28-21(17)32/h5-8,12-13,16,18-19,22,33-34H,9-11H2,1-4H3,(H2,25,27,28)(H2,26,30,35)/t16?,18-,19-,22?/m1/s1
InChIKeyXIHLTKHOHKQVLN-NXMQOFKUSA-N
XLogP1.08
TPSA163.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 1-[2-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[2-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea (CID 70702057) is 1-[2-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[2-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[2-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea is CN(CCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[2-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is XIHLTKHOHKQVLN-NXMQOFKUSA-N. The full InChI is InChI=1S/C24H34N8O4/c1-24(2,3)14-5-7-15(8-6-14)30-23(35)26-9-10-31(4)11-16-18(33)19(34)22(36-16)32-13-29-17-20(25)27-12-28-21(17)32/h5-8,12-13,16,18-19,22,33-34H,9-11H2,1-4H3,(H2,25,27,28)(H2,26,30,35)/t16?,18-,19-,22?/m1/s1.
What are the key properties of 1-[2-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea?
1-[2-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 498.59 g/mol, XLogP of 1.08, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 70702057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).