1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)urea

C23H31N7O4S — CID 70678106

IUPAC1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C23H31N7O4S/c1-13(2)14-4-6-15(7-5-14)29-23(33)25-8-3-9-35-10-16-18(31)19(32)22(34-16)30-12-28-17-20(24)26-11-27-21(17)30/h4-7,11-13,16,18-19,22,31-32H,3,8-10H2,1-2H3,(H2,24,26,27)(H2,25,29,33)/t16-,18-,19-,22-/m1/s1
InChIKeyINBWFQMVGLHKHO-WGQQHEPDSA-N
MW501.61 g/mol
LogP2.10
Rot. Bonds9

About 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)urea

1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 70678106) has the molecular formula C23H31N7O4S and a molecular weight of 501.61 g/mol. Its IUPAC name is 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)urea
PubChem CID70678106
Molecular FormulaC23H31N7O4S
Molecular Weight501.61 g/mol
Exact Mass501.22
IUPAC Name1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C23H31N7O4S/c1-13(2)14-4-6-15(7-5-14)29-23(33)25-8-3-9-35-10-16-18(31)19(32)22(34-16)30-12-28-17-20(24)26-11-27-21(17)30/h4-7,11-13,16,18-19,22,31-32H,3,8-10H2,1-2H3,(H2,24,26,27)(H2,25,29,33)/t16-,18-,19-,22-/m1/s1
InChIKeyINBWFQMVGLHKHO-WGQQHEPDSA-N
XLogP2.10
TPSA160.44 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)urea (CID 70678106) is 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is INBWFQMVGLHKHO-WGQQHEPDSA-N. The full InChI is InChI=1S/C23H31N7O4S/c1-13(2)14-4-6-15(7-5-14)29-23(33)25-8-3-9-35-10-16-18(31)19(32)22(34-16)30-12-28-17-20(24)26-11-27-21(17)30/h4-7,11-13,16,18-19,22,31-32H,3,8-10H2,1-2H3,(H2,24,26,27)(H2,25,29,33)/t16-,18-,19-,22-/m1/s1.
What are the key properties of 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)urea?
1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 501.61 g/mol, XLogP of 2.10, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 70678106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).