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

C22H30N8O4 — CID 67988971

IUPAC1-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(3-methylphenyl)methyl]urea
SMILESCc1cccc(CNC(=O)NCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C22H30N8O4/c1-13-4-3-5-14(8-13)9-25-22(33)24-6-7-29(2)10-15-17(31)18(32)21(34-15)30-12-28-16-19(23)26-11-27-20(16)30/h3-5,8,11-12,15,17-18,21,31-32H,6-7,9-10H2,1-2H3,(H2,23,26,27)(H2,24,25,33)/t15-,17-,18-,21-/m1/s1
InChIKeyYQNIFPIZTQCTRA-QTQZEZTPSA-N
MW470.53 g/mol
LogP-0.23
Rot. Bonds8

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

1-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(3-methylphenyl)methyl]urea (PubChem CID 67988971) has the molecular formula C22H30N8O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 1-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(3-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(3-methylphenyl)methyl]urea
PubChem CID67988971
Molecular FormulaC22H30N8O4
Molecular Weight470.53 g/mol
Exact Mass470.24
IUPAC Name1-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(3-methylphenyl)methyl]urea
SMILESCc1cccc(CNC(=O)NCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C22H30N8O4/c1-13-4-3-5-14(8-13)9-25-22(33)24-6-7-29(2)10-15-17(31)18(32)21(34-15)30-12-28-16-19(23)26-11-27-20(16)30/h3-5,8,11-12,15,17-18,21,31-32H,6-7,9-10H2,1-2H3,(H2,23,26,27)(H2,24,25,33)/t15-,17-,18-,21-/m1/s1
InChIKeyYQNIFPIZTQCTRA-QTQZEZTPSA-N
XLogP-0.23
TPSA163.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 5-0.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[(4-fluorophenyl)methylamino]ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214884
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-methylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 57384118
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-[2-(4-hydroxyphenyl)ethylamino]ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214940
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butanoic acid
CID 14184914
N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide
CID 130228092
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[2-(2-methoxyethylamino)ethyl-methylamino]methyl]oxolane-3,4-diol
CID 130214929
(2R,3S,4R)-2-[[3-aminopropyl(methyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46874021
3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propanehydrazide;sulfuric acid
CID 66855008
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
butyl 4-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate
CID 67973712

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(3-methylphenyl)methyl]urea?
The IUPAC name of 1-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(3-methylphenyl)methyl]urea (CID 67988971) is 1-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(3-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(3-methylphenyl)methyl]urea?
The canonical SMILES for 1-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(3-methylphenyl)methyl]urea is Cc1cccc(CNC(=O)NCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of 1-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(3-methylphenyl)methyl]urea?
The InChIKey is YQNIFPIZTQCTRA-QTQZEZTPSA-N. The full InChI is InChI=1S/C22H30N8O4/c1-13-4-3-5-14(8-13)9-25-22(33)24-6-7-29(2)10-15-17(31)18(32)21(34-15)30-12-28-16-19(23)26-11-27-20(16)30/h3-5,8,11-12,15,17-18,21,31-32H,6-7,9-10H2,1-2H3,(H2,23,26,27)(H2,24,25,33)/t15-,17-,18-,21-/m1/s1.
What are the key properties of 1-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(3-methylphenyl)methyl]urea?
1-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(3-methylphenyl)methyl]urea has a molecular weight of 470.53 g/mol, XLogP of -0.23, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(3-methylphenyl)methyl]urea is sourced from PubChem (CID 67988971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).