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

C19H23BrN8O3S — CID 177379624

IUPAC2-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-1-(2-bromophenyl)guanidine
SMILESN/C(=N\CCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1ccccc1Br
InChIInChI=1S/C19H23BrN8O3S/c20-10-3-1-2-4-11(10)27-19(22)23-5-6-32-7-12-14(29)15(30)18(31-12)28-9-26-13-16(21)24-8-25-17(13)28/h1-4,8-9,12,14-15,18,29-30H,5-7H2,(H2,21,24,25)(H3,22,23,27)/t12-,14-,15-,18-/m1/s1
InChIKeyDVZZYZNFLHFCPI-SCFUHWHPSA-N
MW523.42 g/mol
LogP0.95
Rot. Bonds7

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

2-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-1-(2-bromophenyl)guanidine (PubChem CID 177379624) has the molecular formula C19H23BrN8O3S and a molecular weight of 523.42 g/mol. Its IUPAC name is 2-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-1-(2-bromophenyl)guanidine.

Molecular Properties

Compound Name2-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-1-(2-bromophenyl)guanidine
PubChem CID177379624
Molecular FormulaC19H23BrN8O3S
Molecular Weight523.42 g/mol
Exact Mass522.08
IUPAC Name2-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-1-(2-bromophenyl)guanidine
SMILESN/C(=N\CCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1ccccc1Br
InChIInChI=1S/C19H23BrN8O3S/c20-10-3-1-2-4-11(10)27-19(22)23-5-6-32-7-12-14(29)15(30)18(31-12)28-9-26-13-16(21)24-8-25-17(13)28/h1-4,8-9,12,14-15,18,29-30H,5-7H2,(H2,21,24,25)(H3,22,23,27)/t12-,14-,15-,18-/m1/s1
InChIKeyDVZZYZNFLHFCPI-SCFUHWHPSA-N
XLogP0.95
TPSA169.72 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.42
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(3-hydroxypropylsulfanylmethyl)oxolane-3,4-diol
CID 45271406
1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-bromophenyl)urea
CID 70678246
5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]-N-phenylpentanamide
CID 70677960
2-(6-aminopurin-9-yl)-5-(indazol-1-ylmethylsulfanylmethyl)oxolane-3,4-diol
CID 134460145
2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 4034740
(3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
CID 46874970
(2S)-2-amino-3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propanoic acid
CID 90672628
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
2-(6-aminopurin-9-yl)-5-(imidazo[4,5-b]pyridin-1-ylmethylsulfanylmethyl)oxolane-3,4-diol
CID 134460149
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 68666389
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-1-(2-bromophenyl)guanidine?
The IUPAC name of 2-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-1-(2-bromophenyl)guanidine (CID 177379624) is 2-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-1-(2-bromophenyl)guanidine.
What is the SMILES notation for 2-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-1-(2-bromophenyl)guanidine?
The canonical SMILES for 2-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-1-(2-bromophenyl)guanidine is N/C(=N\CCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1ccccc1Br.
What is the InChIKey of 2-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-1-(2-bromophenyl)guanidine?
The InChIKey is DVZZYZNFLHFCPI-SCFUHWHPSA-N. The full InChI is InChI=1S/C19H23BrN8O3S/c20-10-3-1-2-4-11(10)27-19(22)23-5-6-32-7-12-14(29)15(30)18(31-12)28-9-26-13-16(21)24-8-25-17(13)28/h1-4,8-9,12,14-15,18,29-30H,5-7H2,(H2,21,24,25)(H3,22,23,27)/t12-,14-,15-,18-/m1/s1.
What are the key properties of 2-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-1-(2-bromophenyl)guanidine?
2-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-1-(2-bromophenyl)guanidine has a molecular weight of 523.42 g/mol, XLogP of 0.95, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]ethyl]-1-(2-bromophenyl)guanidine is sourced from PubChem (CID 177379624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).