3-[(3R,4S)-1-(2-amino-7H-purin-6-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

C17H25N7O3 — CID 72862681

IUPAC3-[(3R,4S)-1-(2-amino-7H-purin-6-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESNc1nc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)c2[nH]cnc2n1
InChIInChI=1S/C17H25N7O3/c18-17-21-15-14(19-10-20-15)16(22-17)24-4-3-12(23-5-7-27-8-6-23)11(9-24)1-2-13(25)26/h10-12H,1-9H2,(H,25,26)(H3,18,19,20,21,22)/t11-,12+/m1/s1
InChIKeyDINJWVWSKOKLKP-NEPJUHHUSA-N
MW375.43 g/mol
LogP0.33
Rot. Bonds5

About 3-[(3R,4S)-1-(2-amino-7H-purin-6-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

3-[(3R,4S)-1-(2-amino-7H-purin-6-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (PubChem CID 72862681) has the molecular formula C17H25N7O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(2-amino-7H-purin-6-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-(2-amino-7H-purin-6-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
PubChem CID72862681
Molecular FormulaC17H25N7O3
Molecular Weight375.43 g/mol
Exact Mass375.20
IUPAC Name3-[(3R,4S)-1-(2-amino-7H-purin-6-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESNc1nc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)c2[nH]cnc2n1
InChIInChI=1S/C17H25N7O3/c18-17-21-15-14(19-10-20-15)16(22-17)24-4-3-12(23-5-7-27-8-6-23)11(9-24)1-2-13(25)26/h10-12H,1-9H2,(H,25,26)(H3,18,19,20,21,22)/t11-,12+/m1/s1
InChIKeyDINJWVWSKOKLKP-NEPJUHHUSA-N
XLogP0.33
TPSA133.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(2-amino-7H-purin-6-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-(2-amino-7H-purin-6-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (CID 72862681) is 3-[(3R,4S)-1-(2-amino-7H-purin-6-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-(2-amino-7H-purin-6-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-(2-amino-7H-purin-6-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is Nc1nc(N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)c2[nH]cnc2n1.
What is the InChIKey of 3-[(3R,4S)-1-(2-amino-7H-purin-6-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The InChIKey is DINJWVWSKOKLKP-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H25N7O3/c18-17-21-15-14(19-10-20-15)16(22-17)24-4-3-12(23-5-7-27-8-6-23)11(9-24)1-2-13(25)26/h10-12H,1-9H2,(H,25,26)(H3,18,19,20,21,22)/t11-,12+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-(2-amino-7H-purin-6-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-(2-amino-7H-purin-6-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid has a molecular weight of 375.43 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-(2-amino-7H-purin-6-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 72862681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).