(2S)-2-amino-4-[(1S,2S,4R)-2-hydroxy-4-[[8-(2-methylphenyl)-7H-purin-6-yl]amino]cyclopentyl]-4-methylsulfanylbutanoic acid

C22H28N6O3S — CID 71270615

IUPAC(2S)-2-amino-4-[(1S,2S,4R)-2-hydroxy-4-[[8-(2-methylphenyl)-7H-purin-6-yl]amino]cyclopentyl]-4-methylsulfanylbutanoic acid
SMILESCSC(C[C@H](N)C(=O)O)[C@H]1C[C@@H](Nc2ncnc3nc(-c4ccccc4C)[nH]c23)C[C@@H]1O
InChIInChI=1S/C22H28N6O3S/c1-11-5-3-4-6-13(11)19-27-18-20(24-10-25-21(18)28-19)26-12-7-14(16(29)8-12)17(32-2)9-15(23)22(30)31/h3-6,10,12,14-17,29H,7-9,23H2,1-2H3,(H,30,31)(H2,24,25,26,27,28)/t12-,14+,15+,16+,17?/m1/s1
InChIKeyUYCVYZNSWCINDZ-RLCMKHTGSA-N
MW456.57 g/mol
LogP2.41
Rot. Bonds8

About (2S)-2-amino-4-[(1S,2S,4R)-2-hydroxy-4-[[8-(2-methylphenyl)-7H-purin-6-yl]amino]cyclopentyl]-4-methylsulfanylbutanoic acid

(2S)-2-amino-4-[(1S,2S,4R)-2-hydroxy-4-[[8-(2-methylphenyl)-7H-purin-6-yl]amino]cyclopentyl]-4-methylsulfanylbutanoic acid (PubChem CID 71270615) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is (2S)-2-amino-4-[(1S,2S,4R)-2-hydroxy-4-[[8-(2-methylphenyl)-7H-purin-6-yl]amino]cyclopentyl]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[(1S,2S,4R)-2-hydroxy-4-[[8-(2-methylphenyl)-7H-purin-6-yl]amino]cyclopentyl]-4-methylsulfanylbutanoic acid
PubChem CID71270615
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name(2S)-2-amino-4-[(1S,2S,4R)-2-hydroxy-4-[[8-(2-methylphenyl)-7H-purin-6-yl]amino]cyclopentyl]-4-methylsulfanylbutanoic acid
SMILESCSC(C[C@H](N)C(=O)O)[C@H]1C[C@@H](Nc2ncnc3nc(-c4ccccc4C)[nH]c23)C[C@@H]1O
InChIInChI=1S/C22H28N6O3S/c1-11-5-3-4-6-13(11)19-27-18-20(24-10-25-21(18)28-19)26-12-7-14(16(29)8-12)17(32-2)9-15(23)22(30)31/h3-6,10,12,14-17,29H,7-9,23H2,1-2H3,(H,30,31)(H2,24,25,26,27,28)/t12-,14+,15+,16+,17?/m1/s1
InChIKeyUYCVYZNSWCINDZ-RLCMKHTGSA-N
XLogP2.41
TPSA150.04 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[(1S,2S,4R)-2-hydroxy-4-[[8-(2-methylphenyl)-7H-purin-6-yl]amino]cyclopentyl]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-[(1S,2S,4R)-2-hydroxy-4-[[8-(2-methylphenyl)-7H-purin-6-yl]amino]cyclopentyl]-4-methylsulfanylbutanoic acid (CID 71270615) is (2S)-2-amino-4-[(1S,2S,4R)-2-hydroxy-4-[[8-(2-methylphenyl)-7H-purin-6-yl]amino]cyclopentyl]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[(1S,2S,4R)-2-hydroxy-4-[[8-(2-methylphenyl)-7H-purin-6-yl]amino]cyclopentyl]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[(1S,2S,4R)-2-hydroxy-4-[[8-(2-methylphenyl)-7H-purin-6-yl]amino]cyclopentyl]-4-methylsulfanylbutanoic acid is CSC(C[C@H](N)C(=O)O)[C@H]1C[C@@H](Nc2ncnc3nc(-c4ccccc4C)[nH]c23)C[C@@H]1O.
What is the InChIKey of (2S)-2-amino-4-[(1S,2S,4R)-2-hydroxy-4-[[8-(2-methylphenyl)-7H-purin-6-yl]amino]cyclopentyl]-4-methylsulfanylbutanoic acid?
The InChIKey is UYCVYZNSWCINDZ-RLCMKHTGSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-11-5-3-4-6-13(11)19-27-18-20(24-10-25-21(18)28-19)26-12-7-14(16(29)8-12)17(32-2)9-15(23)22(30)31/h3-6,10,12,14-17,29H,7-9,23H2,1-2H3,(H,30,31)(H2,24,25,26,27,28)/t12-,14+,15+,16+,17?/m1/s1.
What are the key properties of (2S)-2-amino-4-[(1S,2S,4R)-2-hydroxy-4-[[8-(2-methylphenyl)-7H-purin-6-yl]amino]cyclopentyl]-4-methylsulfanylbutanoic acid?
(2S)-2-amino-4-[(1S,2S,4R)-2-hydroxy-4-[[8-(2-methylphenyl)-7H-purin-6-yl]amino]cyclopentyl]-4-methylsulfanylbutanoic acid has a molecular weight of 456.57 g/mol, XLogP of 2.41, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(1S,2S,4R)-2-hydroxy-4-[[8-(2-methylphenyl)-7H-purin-6-yl]amino]cyclopentyl]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 71270615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).