2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid

C13H17N5O2S — CID 63920054

IUPAC2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid
SMILESCCNC(CSc1ncnc2nc[nH]c12)(C(=O)O)C1CC1
InChIInChI=1S/C13H17N5O2S/c1-2-18-13(12(19)20,8-3-4-8)5-21-11-9-10(15-6-14-9)16-7-17-11/h6-8,18H,2-5H2,1H3,(H,19,20)(H,14,15,16,17)
InChIKeyLLGJWKSFYSBUQR-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.29
Rot. Bonds7

About 2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid

2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid (PubChem CID 63920054) has the molecular formula C13H17N5O2S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid
PubChem CID63920054
Molecular FormulaC13H17N5O2S
Molecular Weight307.38 g/mol
Exact Mass307.11
IUPAC Name2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid
SMILESCCNC(CSc1ncnc2nc[nH]c12)(C(=O)O)C1CC1
InChIInChI=1S/C13H17N5O2S/c1-2-18-13(12(19)20,8-3-4-8)5-21-11-9-10(15-6-14-9)16-7-17-11/h6-8,18H,2-5H2,1H3,(H,19,20)(H,14,15,16,17)
InChIKeyLLGJWKSFYSBUQR-UHFFFAOYSA-N
XLogP1.29
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid (CID 63920054) is 2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid is CCNC(CSc1ncnc2nc[nH]c12)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid?
The InChIKey is LLGJWKSFYSBUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2S/c1-2-18-13(12(19)20,8-3-4-8)5-21-11-9-10(15-6-14-9)16-7-17-11/h6-8,18H,2-5H2,1H3,(H,19,20)(H,14,15,16,17).
What are the key properties of 2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid?
2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid has a molecular weight of 307.38 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid is sourced from PubChem (CID 63920054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).