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

C20H24BrN7O4S — CID 70678246

IUPAC1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-bromophenyl)urea
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(Br)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H24BrN7O4S/c21-11-2-4-12(5-3-11)27-20(31)23-6-1-7-33-8-13-15(29)16(30)19(32-13)28-10-26-14-17(22)24-9-25-18(14)28/h2-5,9-10,13,15-16,19,29-30H,1,6-8H2,(H2,22,24,25)(H2,23,27,31)/t13-,15-,16-,19-/m1/s1
InChIKeyPVNMAKGUHIEHDB-NVQRDWNXSA-N
MW538.43 g/mol
LogP1.74
Rot. Bonds8

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

1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-bromophenyl)urea (PubChem CID 70678246) has the molecular formula C20H24BrN7O4S and a molecular weight of 538.43 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-bromophenyl)urea.

Molecular Properties

Compound Name1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-bromophenyl)urea
PubChem CID70678246
Molecular FormulaC20H24BrN7O4S
Molecular Weight538.43 g/mol
Exact Mass537.08
IUPAC Name1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-bromophenyl)urea
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(Br)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H24BrN7O4S/c21-11-2-4-12(5-3-11)27-20(31)23-6-1-7-33-8-13-15(29)16(30)19(32-13)28-10-26-14-17(22)24-9-25-18(14)28/h2-5,9-10,13,15-16,19,29-30H,1,6-8H2,(H2,22,24,25)(H2,23,27,31)/t13-,15-,16-,19-/m1/s1
InChIKeyPVNMAKGUHIEHDB-NVQRDWNXSA-N
XLogP1.74
TPSA160.44 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.43
LogP ≤ 51.74
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-bromophenyl)urea with MolForge

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Related Compounds

1-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea
CID 67988948
5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide
CID 70677960
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
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(3-hydroxypropylsulfanylmethyl)oxolane-3,4-diol
CID 45271406
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-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea
CID 57406777
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-[[(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-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 162673812
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
2-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-1-(2-bromophenyl)guanidine
CID 177379624
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628

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-bromophenyl)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-bromophenyl)urea (CID 70678246) is 1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-bromophenyl)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-bromophenyl)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-bromophenyl)urea is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNC(=O)Nc2ccc(Br)cc2)[C@@H](O)[C@H]1O.
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-bromophenyl)urea?
The InChIKey is PVNMAKGUHIEHDB-NVQRDWNXSA-N. The full InChI is InChI=1S/C20H24BrN7O4S/c21-11-2-4-12(5-3-11)27-20(31)23-6-1-7-33-8-13-15(29)16(30)19(32-13)28-10-26-14-17(22)24-9-25-18(14)28/h2-5,9-10,13,15-16,19,29-30H,1,6-8H2,(H2,22,24,25)(H2,23,27,31)/t13-,15-,16-,19-/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-bromophenyl)urea?
1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-bromophenyl)urea has a molecular weight of 538.43 g/mol, XLogP of 1.74, 8 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-bromophenyl)urea is sourced from PubChem (CID 70678246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).