2-amino-4-[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

C21H26N6O5S — CID 45273102

IUPAC2-amino-4-[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
SMILESNC(CCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C21H26N6O5S/c22-13(21(30)31)6-7-33-9-14-16(28)17(29)20(32-14)27-11-26-15-18(24-10-25-19(15)27)23-8-12-4-2-1-3-5-12/h1-5,10-11,13-14,16-17,20,28-29H,6-9,22H2,(H,30,31)(H,23,24,25)/t13?,14-,16-,17-,20-/m1/s1
InChIKeyLCMRXADLVDEDPG-UEXBNONGSA-N
MW474.54 g/mol
LogP0.59
Rot. Bonds10

About 2-amino-4-[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid

2-amino-4-[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (PubChem CID 45273102) has the molecular formula C21H26N6O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-amino-4-[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
PubChem CID45273102
Molecular FormulaC21H26N6O5S
Molecular Weight474.54 g/mol
Exact Mass474.17
IUPAC Name2-amino-4-[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
SMILESNC(CCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C21H26N6O5S/c22-13(21(30)31)6-7-33-9-14-16(28)17(29)20(32-14)27-11-26-15-18(24-10-25-19(15)27)23-8-12-4-2-1-3-5-12/h1-5,10-11,13-14,16-17,20,28-29H,6-9,22H2,(H,30,31)(H,23,24,25)/t13?,14-,16-,17-,20-/m1/s1
InChIKeyLCMRXADLVDEDPG-UEXBNONGSA-N
XLogP0.59
TPSA168.64 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.54
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-amino-4-[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid with MolForge

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Related Compounds

Gs-9667
CID 11561692
Benzyladenosine
CID 92208
Adenosine, 5'-(((3S)-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, sulfate, 4-methylbenzenesulfonate sulfate (1:1:1:1)
CID 45072193
Adomet
CID 10153079
Metrifudil
CID 65710
(R)-Pia
CID 93205
LJ-529
CID 11813713
(125I)Apnea
CID 4397
Apnea
CID 9952135
Benzyl-amp
CID 59310
N(6)-(2,2-Diphenylethyl)adenosine
CID 10388920
Benzyladenine 9-glucoside
CID 11552796

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid (CID 45273102) is 2-amino-4-[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O.
What is the InChIKey of 2-amino-4-[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
The InChIKey is LCMRXADLVDEDPG-UEXBNONGSA-N. The full InChI is InChI=1S/C21H26N6O5S/c22-13(21(30)31)6-7-33-9-14-16(28)17(29)20(32-14)27-11-26-15-18(24-10-25-19(15)27)23-8-12-4-2-1-3-5-12/h1-5,10-11,13-14,16-17,20,28-29H,6-9,22H2,(H,30,31)(H,23,24,25)/t13?,14-,16-,17-,20-/m1/s1.
What are the key properties of 2-amino-4-[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid?
2-amino-4-[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 474.54 g/mol, XLogP of 0.59, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 45273102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).