3-hydroxy-4-(7H-purin-6-ylamino)butanoic acid;pyridine-3-carboxamide

C15H17N7O4 — CID 70618273

IUPAC3-hydroxy-4-(7H-purin-6-ylamino)butanoic acid;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.O=C(O)CC(O)CNc1ncnc2nc[nH]c12
InChIInChI=1S/C9H11N5O3.C6H6N2O/c15-5(1-6(16)17)2-10-8-7-9(12-3-11-7)14-4-13-8;7-6(9)5-2-1-3-8-4-5/h3-5,15H,1-2H2,(H,16,17)(H2,10,11,12,13,14);1-4H,(H2,7,9)
InChIKeyNKXYQYUYJMQGII-UHFFFAOYSA-N
MW359.35 g/mol
LogP-0.22
Rot. Bonds6

About 3-hydroxy-4-(7H-purin-6-ylamino)butanoic acid;pyridine-3-carboxamide

3-hydroxy-4-(7H-purin-6-ylamino)butanoic acid;pyridine-3-carboxamide (PubChem CID 70618273) has the molecular formula C15H17N7O4 and a molecular weight of 359.35 g/mol. Its IUPAC name is 3-hydroxy-4-(7H-purin-6-ylamino)butanoic acid;pyridine-3-carboxamide.

Molecular Properties

Compound Name3-hydroxy-4-(7H-purin-6-ylamino)butanoic acid;pyridine-3-carboxamide
PubChem CID70618273
Molecular FormulaC15H17N7O4
Molecular Weight359.35 g/mol
Exact Mass359.13
IUPAC Name3-hydroxy-4-(7H-purin-6-ylamino)butanoic acid;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.O=C(O)CC(O)CNc1ncnc2nc[nH]c12
InChIInChI=1S/C9H11N5O3.C6H6N2O/c15-5(1-6(16)17)2-10-8-7-9(12-3-11-7)14-4-13-8;7-6(9)5-2-1-3-8-4-5/h3-5,15H,1-2H2,(H,16,17)(H2,10,11,12,13,14);1-4H,(H2,7,9)
InChIKeyNKXYQYUYJMQGII-UHFFFAOYSA-N
XLogP-0.22
TPSA180.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(7H-purin-6-ylamino)butanoic acid;pyridine-3-carboxamide?
The IUPAC name of 3-hydroxy-4-(7H-purin-6-ylamino)butanoic acid;pyridine-3-carboxamide (CID 70618273) is 3-hydroxy-4-(7H-purin-6-ylamino)butanoic acid;pyridine-3-carboxamide.
What is the SMILES notation for 3-hydroxy-4-(7H-purin-6-ylamino)butanoic acid;pyridine-3-carboxamide?
The canonical SMILES for 3-hydroxy-4-(7H-purin-6-ylamino)butanoic acid;pyridine-3-carboxamide is NC(=O)c1cccnc1.O=C(O)CC(O)CNc1ncnc2nc[nH]c12.
What is the InChIKey of 3-hydroxy-4-(7H-purin-6-ylamino)butanoic acid;pyridine-3-carboxamide?
The InChIKey is NKXYQYUYJMQGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3.C6H6N2O/c15-5(1-6(16)17)2-10-8-7-9(12-3-11-7)14-4-13-8;7-6(9)5-2-1-3-8-4-5/h3-5,15H,1-2H2,(H,16,17)(H2,10,11,12,13,14);1-4H,(H2,7,9).
What are the key properties of 3-hydroxy-4-(7H-purin-6-ylamino)butanoic acid;pyridine-3-carboxamide?
3-hydroxy-4-(7H-purin-6-ylamino)butanoic acid;pyridine-3-carboxamide has a molecular weight of 359.35 g/mol, XLogP of -0.22, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(7H-purin-6-ylamino)butanoic acid;pyridine-3-carboxamide is sourced from PubChem (CID 70618273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).