bis(2-(7H-purin-1-ium-6-ylamino)acetate);hydrate

C14H16N10O5 — CID 139178739

IUPACbis(2-(7H-purin-1-ium-6-ylamino)acetate);hydrate
SMILESO.O=C([O-])CNc1[nH+]cnc2nc[nH]c12.O=C([O-])CNc1[nH+]cnc2nc[nH]c12
InChIInChI=1S/2C7H7N5O2.H2O/c2*13-4(14)1-8-6-5-7(10-2-9-5)12-3-11-6;/h2*2-3H,1H2,(H,13,14)(H2,8,9,10,11,12);1H2
InChIKeyXCJBPTGMTHTBNF-UHFFFAOYSA-N
MW404.35 g/mol
LogP-4.96
Rot. Bonds6

About bis(2-(7H-purin-1-ium-6-ylamino)acetate);hydrate

bis(2-(7H-purin-1-ium-6-ylamino)acetate);hydrate (PubChem CID 139178739) has the molecular formula C14H16N10O5 and a molecular weight of 404.35 g/mol. Its IUPAC name is bis(2-(7H-purin-1-ium-6-ylamino)acetate);hydrate.

Molecular Properties

Compound Namebis(2-(7H-purin-1-ium-6-ylamino)acetate);hydrate
PubChem CID139178739
Molecular FormulaC14H16N10O5
Molecular Weight404.35 g/mol
Exact Mass404.13
IUPAC Namebis(2-(7H-purin-1-ium-6-ylamino)acetate);hydrate
SMILESO.O=C([O-])CNc1[nH+]cnc2nc[nH]c12.O=C([O-])CNc1[nH+]cnc2nc[nH]c12
InChIInChI=1S/2C7H7N5O2.H2O/c2*13-4(14)1-8-6-5-7(10-2-9-5)12-3-11-6;/h2*2-3H,1H2,(H,13,14)(H2,8,9,10,11,12);1H2
InChIKeyXCJBPTGMTHTBNF-UHFFFAOYSA-N
XLogP-4.96
TPSA247.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 5-4.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(2-(7H-purin-1-ium-6-ylamino)acetate);hydrate?
The IUPAC name of bis(2-(7H-purin-1-ium-6-ylamino)acetate);hydrate (CID 139178739) is bis(2-(7H-purin-1-ium-6-ylamino)acetate);hydrate.
What is the SMILES notation for bis(2-(7H-purin-1-ium-6-ylamino)acetate);hydrate?
The canonical SMILES for bis(2-(7H-purin-1-ium-6-ylamino)acetate);hydrate is O.O=C([O-])CNc1[nH+]cnc2nc[nH]c12.O=C([O-])CNc1[nH+]cnc2nc[nH]c12.
What is the InChIKey of bis(2-(7H-purin-1-ium-6-ylamino)acetate);hydrate?
The InChIKey is XCJBPTGMTHTBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7N5O2.H2O/c2*13-4(14)1-8-6-5-7(10-2-9-5)12-3-11-6;/h2*2-3H,1H2,(H,13,14)(H2,8,9,10,11,12);1H2.
What are the key properties of bis(2-(7H-purin-1-ium-6-ylamino)acetate);hydrate?
bis(2-(7H-purin-1-ium-6-ylamino)acetate);hydrate has a molecular weight of 404.35 g/mol, XLogP of -4.96, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(7H-purin-1-ium-6-ylamino)acetate);hydrate is sourced from PubChem (CID 139178739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).