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

C25H35N7O4S — CID 67988948

IUPAC1-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCCSC[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C25H35N7O4S/c1-25(2,3)15-6-8-16(9-7-15)31-24(35)27-10-4-5-11-37-12-17-19(33)20(34)23(36-17)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
InChIKeyBWZWASMUMQLXKE-PSBUXNCMSA-N
MW529.67 g/mol
LogP2.66
Rot. Bonds9

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

1-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea (PubChem CID 67988948) has the molecular formula C25H35N7O4S and a molecular weight of 529.67 g/mol. Its IUPAC name is 1-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea
PubChem CID67988948
Molecular FormulaC25H35N7O4S
Molecular Weight529.67 g/mol
Exact Mass529.25
IUPAC Name1-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCCSC[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C25H35N7O4S/c1-25(2,3)15-6-8-16(9-7-15)31-24(35)27-10-4-5-11-37-12-17-19(33)20(34)23(36-17)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
InChIKeyBWZWASMUMQLXKE-PSBUXNCMSA-N
XLogP2.66
TPSA160.44 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 52.66
H-Bond Donors ≤ 55
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-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-bromophenyl)urea
CID 70678246
1-[3-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
CID 67989150
1-[3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
CID 67973378
1-[3-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea
CID 67973642
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-[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
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
5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide
CID 70677960
1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea
CID 140931415
1-[(4S)-4-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea
CID 163604895
1-[3-[[(4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea
CID 67975426
1-[1-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
CID 67977225

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea (CID 67988948) is 1-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea is CC(C)(C)c1ccc(NC(=O)NCCCCSC[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 1-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is BWZWASMUMQLXKE-PSBUXNCMSA-N. The full InChI is InChI=1S/C25H35N7O4S/c1-25(2,3)15-6-8-16(9-7-15)31-24(35)27-10-4-5-11-37-12-17-19(33)20(34)23(36-17)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)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea?
1-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 529.67 g/mol, XLogP of 2.66, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 67988948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).