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

C23H31N7O6S — CID 67988949

IUPAC1-[2-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCS(=O)(=O)C[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C23H31N7O6S/c1-23(2,3)13-4-6-14(7-5-13)29-22(33)25-8-9-37(34,35)10-15-17(31)18(32)21(36-15)30-12-28-16-19(24)26-11-27-20(16)30/h4-7,11-12,15,17-18,21,31-32H,8-10H2,1-3H3,(H2,24,26,27)(H2,25,29,33)/t15-,17-,18-,21?/m1/s1
InChIKeyWBSGXSTUBJMXAZ-GWRCBPMCSA-N
MW533.61 g/mol
LogP0.56
Rot. Bonds7

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

1-[2-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-3-(4-tert-butylphenyl)urea (PubChem CID 67988949) has the molecular formula C23H31N7O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is 1-[2-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[2-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-3-(4-tert-butylphenyl)urea
PubChem CID67988949
Molecular FormulaC23H31N7O6S
Molecular Weight533.61 g/mol
Exact Mass533.21
IUPAC Name1-[2-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCS(=O)(=O)C[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C23H31N7O6S/c1-23(2,3)13-4-6-14(7-5-13)29-22(33)25-8-9-37(34,35)10-15-17(31)18(32)21(36-15)30-12-28-16-19(24)26-11-27-20(16)30/h4-7,11-12,15,17-18,21,31-32H,8-10H2,1-3H3,(H2,24,26,27)(H2,25,29,33)/t15-,17-,18-,21?/m1/s1
InChIKeyWBSGXSTUBJMXAZ-GWRCBPMCSA-N
XLogP0.56
TPSA194.58 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[2-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-3-(4-tert-butylphenyl)urea (CID 67988949) is 1-[2-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[2-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[2-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-3-(4-tert-butylphenyl)urea is CC(C)(C)c1ccc(NC(=O)NCCS(=O)(=O)C[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 1-[2-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is WBSGXSTUBJMXAZ-GWRCBPMCSA-N. The full InChI is InChI=1S/C23H31N7O6S/c1-23(2,3)13-4-6-14(7-5-13)29-22(33)25-8-9-37(34,35)10-15-17(31)18(32)21(36-15)30-12-28-16-19(24)26-11-27-20(16)30/h4-7,11-12,15,17-18,21,31-32H,8-10H2,1-3H3,(H2,24,26,27)(H2,25,29,33)/t15-,17-,18-,21?/m1/s1.
What are the key properties of 1-[2-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-3-(4-tert-butylphenyl)urea?
1-[2-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 533.61 g/mol, XLogP of 0.56, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]ethyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 67988949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).