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

C24H33N7O5S — CID 67973832

IUPAC1-[3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCS(=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C24H33N7O5S/c1-24(2,3)14-5-7-15(8-6-14)30-23(34)26-9-4-10-37(35)11-16-18(32)19(33)22(36-16)31-13-29-17-20(25)27-12-28-21(17)31/h5-8,12-13,16,18-19,22,32-33H,4,9-11H2,1-3H3,(H2,25,27,28)(H2,26,30,34)/t16-,18+,19-,22-,37?/m1/s1
InChIKeyYGYPKTODALDASY-VOUHLOMKSA-N
MW531.64 g/mol
LogP1.29
Rot. Bonds8

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

1-[3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea (PubChem CID 67973832) has the molecular formula C24H33N7O5S and a molecular weight of 531.64 g/mol. Its IUPAC name is 1-[3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea
PubChem CID67973832
Molecular FormulaC24H33N7O5S
Molecular Weight531.64 g/mol
Exact Mass531.23
IUPAC Name1-[3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCS(=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C24H33N7O5S/c1-24(2,3)14-5-7-15(8-6-14)30-23(34)26-9-4-10-37(35)11-16-18(32)19(33)22(36-16)31-13-29-17-20(25)27-12-28-21(17)31/h5-8,12-13,16,18-19,22,32-33H,4,9-11H2,1-3H3,(H2,25,27,28)(H2,26,30,34)/t16-,18+,19-,22-,37?/m1/s1
InChIKeyYGYPKTODALDASY-VOUHLOMKSA-N
XLogP1.29
TPSA177.51 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 51.29
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea (CID 67973832) is 1-[3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea is CC(C)(C)c1ccc(NC(=O)NCCCS(=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 1-[3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is YGYPKTODALDASY-VOUHLOMKSA-N. The full InChI is InChI=1S/C24H33N7O5S/c1-24(2,3)14-5-7-15(8-6-14)30-23(34)26-9-4-10-37(35)11-16-18(32)19(33)22(36-16)31-13-29-17-20(25)27-12-28-21(17)31/h5-8,12-13,16,18-19,22,32-33H,4,9-11H2,1-3H3,(H2,25,27,28)(H2,26,30,34)/t16-,18+,19-,22-,37?/m1/s1.
What are the key properties of 1-[3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea?
1-[3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 531.64 g/mol, XLogP of 1.29, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 67973832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).