hexane-1,2,3,4,5,6-hexol;7H-purin-6-amine;pyridine-3-carboxamide

C17H25N7O7 — CID 68901215

IUPAChexane-1,2,3,4,5,6-hexol;7H-purin-6-amine;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.Nc1ncnc2nc[nH]c12.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H6N2O.C6H14O6.C5H5N5/c7-6(9)5-2-1-3-8-4-5;7-1-3(9)5(11)6(12)4(10)2-8;6-4-3-5(9-1-7-3)10-2-8-4/h1-4H,(H2,7,9);3-12H,1-2H2;1-2H,(H3,6,7,8,9,10)
InChIKeyRAQPPXNULUYMQD-UHFFFAOYSA-N
MW439.43 g/mol
LogP-3.47
Rot. Bonds6

About hexane-1,2,3,4,5,6-hexol;7H-purin-6-amine;pyridine-3-carboxamide

hexane-1,2,3,4,5,6-hexol;7H-purin-6-amine;pyridine-3-carboxamide (PubChem CID 68901215) has the molecular formula C17H25N7O7 and a molecular weight of 439.43 g/mol. Its IUPAC name is hexane-1,2,3,4,5,6-hexol;7H-purin-6-amine;pyridine-3-carboxamide.

Molecular Properties

Compound Namehexane-1,2,3,4,5,6-hexol;7H-purin-6-amine;pyridine-3-carboxamide
PubChem CID68901215
Molecular FormulaC17H25N7O7
Molecular Weight439.43 g/mol
Exact Mass439.18
IUPAC Namehexane-1,2,3,4,5,6-hexol;7H-purin-6-amine;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.Nc1ncnc2nc[nH]c12.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H6N2O.C6H14O6.C5H5N5/c7-6(9)5-2-1-3-8-4-5;7-1-3(9)5(11)6(12)4(10)2-8;6-4-3-5(9-1-7-3)10-2-8-4/h1-4H,(H2,7,9);3-12H,1-2H2;1-2H,(H3,6,7,8,9,10)
InChIKeyRAQPPXNULUYMQD-UHFFFAOYSA-N
XLogP-3.47
TPSA257.84 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500439.43
LogP ≤ 5-3.47
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of hexane-1,2,3,4,5,6-hexol;7H-purin-6-amine;pyridine-3-carboxamide?
The IUPAC name of hexane-1,2,3,4,5,6-hexol;7H-purin-6-amine;pyridine-3-carboxamide (CID 68901215) is hexane-1,2,3,4,5,6-hexol;7H-purin-6-amine;pyridine-3-carboxamide.
What is the SMILES notation for hexane-1,2,3,4,5,6-hexol;7H-purin-6-amine;pyridine-3-carboxamide?
The canonical SMILES for hexane-1,2,3,4,5,6-hexol;7H-purin-6-amine;pyridine-3-carboxamide is NC(=O)c1cccnc1.Nc1ncnc2nc[nH]c12.OCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of hexane-1,2,3,4,5,6-hexol;7H-purin-6-amine;pyridine-3-carboxamide?
The InChIKey is RAQPPXNULUYMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O.C6H14O6.C5H5N5/c7-6(9)5-2-1-3-8-4-5;7-1-3(9)5(11)6(12)4(10)2-8;6-4-3-5(9-1-7-3)10-2-8-4/h1-4H,(H2,7,9);3-12H,1-2H2;1-2H,(H3,6,7,8,9,10).
What are the key properties of hexane-1,2,3,4,5,6-hexol;7H-purin-6-amine;pyridine-3-carboxamide?
hexane-1,2,3,4,5,6-hexol;7H-purin-6-amine;pyridine-3-carboxamide has a molecular weight of 439.43 g/mol, XLogP of -3.47, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2,3,4,5,6-hexol;7H-purin-6-amine;pyridine-3-carboxamide is sourced from PubChem (CID 68901215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).