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

C24H33N7O6S — CID 67977225

IUPAC1-[1-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
SMILESCCC(NC(=O)Nc1ccc(C(C)(C)C)cc1)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H33N7O6S/c1-5-16(30-23(34)29-14-8-6-13(7-9-14)24(2,3)4)38(35,36)10-15-18(32)19(33)22(37-15)31-12-28-17-20(25)26-11-27-21(17)31/h6-9,11-12,15-16,18-19,22,32-33H,5,10H2,1-4H3,(H2,25,26,27)(H2,29,30,34)/t15-,16?,18-,19-,22-/m1/s1
InChIKeyPOQKRFNUBZKDFG-BVOWDCSRSA-N
MW547.64 g/mol
LogP1.30
Rot. Bonds7

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

1-[1-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea (PubChem CID 67977225) has the molecular formula C24H33N7O6S and a molecular weight of 547.64 g/mol. Its IUPAC name is 1-[1-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[1-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
PubChem CID67977225
Molecular FormulaC24H33N7O6S
Molecular Weight547.64 g/mol
Exact Mass547.22
IUPAC Name1-[1-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
SMILESCCC(NC(=O)Nc1ccc(C(C)(C)C)cc1)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H33N7O6S/c1-5-16(30-23(34)29-14-8-6-13(7-9-14)24(2,3)4)38(35,36)10-15-18(32)19(33)22(37-15)31-12-28-17-20(25)26-11-27-21(17)31/h6-9,11-12,15-16,18-19,22,32-33H,5,10H2,1-4H3,(H2,25,26,27)(H2,29,30,34)/t15-,16?,18-,19-,22-/m1/s1
InChIKeyPOQKRFNUBZKDFG-BVOWDCSRSA-N
XLogP1.30
TPSA194.58 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

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-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea
CID 67988948
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
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
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
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-[(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
2-amino-4-[[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]butanoic acid
CID 71365315
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;bis(methyl 4-(ethoxycarbonylamino)benzenesulfonate)
CID 90661568
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
2-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 66601547

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 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) is 1-[1-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[1-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[1-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea is CCC(NC(=O)Nc1ccc(C(C)(C)C)cc1)S(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[1-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is POQKRFNUBZKDFG-BVOWDCSRSA-N. The full InChI is InChI=1S/C24H33N7O6S/c1-5-16(30-23(34)29-14-8-6-13(7-9-14)24(2,3)4)38(35,36)10-15-18(32)19(33)22(37-15)31-12-28-17-20(25)26-11-27-21(17)31/h6-9,11-12,15-16,18-19,22,32-33H,5,10H2,1-4H3,(H2,25,26,27)(H2,29,30,34)/t15-,16?,18-,19-,22-/m1/s1.
What are the key properties of 1-[1-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea?
1-[1-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 547.64 g/mol, XLogP of 1.30, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 67977225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).