2-amino-4-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methylsulfanyl]butanoic acid

C15H22N6O4S — CID 68936504

IUPAC2-amino-4-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methylsulfanyl]butanoic acid
SMILESNc1ncnc2c(C3NC(CSCCC(N)C(=O)O)C(O)C3O)c[nH]c12
InChIInChI=1S/C15H22N6O4S/c16-7(15(24)25)1-2-26-4-8-12(22)13(23)10(21-8)6-3-18-11-9(6)19-5-20-14(11)17/h3,5,7-8,10,12-13,18,21-23H,1-2,4,16H2,(H,24,25)(H2,17,19,20)
InChIKeyJRAXJFBRKJWNNL-UHFFFAOYSA-N
MW382.45 g/mol
LogP-1.19
Rot. Bonds7

About 2-amino-4-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methylsulfanyl]butanoic acid

2-amino-4-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methylsulfanyl]butanoic acid (PubChem CID 68936504) has the molecular formula C15H22N6O4S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-amino-4-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methylsulfanyl]butanoic acid
PubChem CID68936504
Molecular FormulaC15H22N6O4S
Molecular Weight382.45 g/mol
Exact Mass382.14
IUPAC Name2-amino-4-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methylsulfanyl]butanoic acid
SMILESNc1ncnc2c(C3NC(CSCCC(N)C(=O)O)C(O)C3O)c[nH]c12
InChIInChI=1S/C15H22N6O4S/c16-7(15(24)25)1-2-26-4-8-12(22)13(23)10(21-8)6-3-18-11-9(6)19-5-20-14(11)17/h3,5,7-8,10,12-13,18,21-23H,1-2,4,16H2,(H,24,25)(H2,17,19,20)
InChIKeyJRAXJFBRKJWNNL-UHFFFAOYSA-N
XLogP-1.19
TPSA183.40 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.45
LogP ≤ 5-1.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methylsulfanyl]butanoic acid (CID 68936504) is 2-amino-4-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methylsulfanyl]butanoic acid is Nc1ncnc2c(C3NC(CSCCC(N)C(=O)O)C(O)C3O)c[nH]c12.
What is the InChIKey of 2-amino-4-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methylsulfanyl]butanoic acid?
The InChIKey is JRAXJFBRKJWNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O4S/c16-7(15(24)25)1-2-26-4-8-12(22)13(23)10(21-8)6-3-18-11-9(6)19-5-20-14(11)17/h3,5,7-8,10,12-13,18,21-23H,1-2,4,16H2,(H,24,25)(H2,17,19,20).
What are the key properties of 2-amino-4-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methylsulfanyl]butanoic acid?
2-amino-4-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methylsulfanyl]butanoic acid has a molecular weight of 382.45 g/mol, XLogP of -1.19, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxypyrrolidin-2-yl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 68936504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).