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

C25H35N7O6S — CID 67988946

IUPAC1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCCS(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C25H35N7O6S/c1-25(2,3)15-6-8-16(9-7-15)31-24(35)27-10-4-5-11-39(36,37)12-17-19(33)20(34)23(38-17)32-14-30-18-21(26)28-13-29-22(18)32/h6-9,13-14,17,19-20,23,33-34H,4-5,10-12H2,1-3H3,(H2,26,28,29)(H2,27,31,35)/t17-,19-,20-,23-/m1/s1
InChIKeyURCQQLJRTHBNNR-ZDXOVATRSA-N
MW561.67 g/mol
LogP1.34
Rot. Bonds9

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

1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butyl]-3-(4-tert-butylphenyl)urea (PubChem CID 67988946) has the molecular formula C25H35N7O6S and a molecular weight of 561.67 g/mol. Its IUPAC name is 1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butyl]-3-(4-tert-butylphenyl)urea
PubChem CID67988946
Molecular FormulaC25H35N7O6S
Molecular Weight561.67 g/mol
Exact Mass561.24
IUPAC Name1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCCS(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C25H35N7O6S/c1-25(2,3)15-6-8-16(9-7-15)31-24(35)27-10-4-5-11-39(36,37)12-17-19(33)20(34)23(38-17)32-14-30-18-21(26)28-13-29-22(18)32/h6-9,13-14,17,19-20,23,33-34H,4-5,10-12H2,1-3H3,(H2,26,28,29)(H2,27,31,35)/t17-,19-,20-,23-/m1/s1
InChIKeyURCQQLJRTHBNNR-ZDXOVATRSA-N
XLogP1.34
TPSA194.58 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 51.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butyl]-3-(4-tert-butylphenyl)urea (CID 67988946) is 1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butyl]-3-(4-tert-butylphenyl)urea is CC(C)(C)c1ccc(NC(=O)NCCCCS(=O)(=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is URCQQLJRTHBNNR-ZDXOVATRSA-N. The full InChI is InChI=1S/C25H35N7O6S/c1-25(2,3)15-6-8-16(9-7-15)31-24(35)27-10-4-5-11-39(36,37)12-17-19(33)20(34)23(38-17)32-14-30-18-21(26)28-13-29-22(18)32/h6-9,13-14,17,19-20,23,33-34H,4-5,10-12H2,1-3H3,(H2,26,28,29)(H2,27,31,35)/t17-,19-,20-,23-/m1/s1.
What are the key properties of 1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butyl]-3-(4-tert-butylphenyl)urea?
1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 561.67 g/mol, XLogP of 1.34, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 67988946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).