2-(carboxylatomethyl)benzoate;bis(7H-purin-9-ium-2,6-diamine);heptahydrate

C19H34N12O11 — CID 139060993

IUPAC2-(carboxylatomethyl)benzoate;bis(7H-purin-9-ium-2,6-diamine);heptahydrate
SMILESNc1nc(N)c2[nH]c[nH+]c2n1.Nc1nc(N)c2[nH]c[nH+]c2n1.O.O.O.O.O.O.O.O=C([O-])Cc1ccccc1C(=O)[O-]
InChIInChI=1S/C9H8O4.2C5H6N6.7H2O/c10-8(11)5-6-3-1-2-4-7(6)9(12)13;2*6-3-2-4(9-1-8-2)11-5(7)10-3;;;;;;;/h1-4H,5H2,(H,10,11)(H,12,13);2*1H,(H5,6,7,8,9,10,11);7*1H2
InChIKeyYHXZLQKMQRCFBT-UHFFFAOYSA-N
MW606.55 g/mol
LogP-9.56
Rot. Bonds3

About 2-(carboxylatomethyl)benzoate;bis(7H-purin-9-ium-2,6-diamine);heptahydrate

2-(carboxylatomethyl)benzoate;bis(7H-purin-9-ium-2,6-diamine);heptahydrate (PubChem CID 139060993) has the molecular formula C19H34N12O11 and a molecular weight of 606.55 g/mol. Its IUPAC name is 2-(carboxylatomethyl)benzoate;bis(7H-purin-9-ium-2,6-diamine);heptahydrate.

Molecular Properties

Compound Name2-(carboxylatomethyl)benzoate;bis(7H-purin-9-ium-2,6-diamine);heptahydrate
PubChem CID139060993
Molecular FormulaC19H34N12O11
Molecular Weight606.55 g/mol
Exact Mass606.25
IUPAC Name2-(carboxylatomethyl)benzoate;bis(7H-purin-9-ium-2,6-diamine);heptahydrate
SMILESNc1nc(N)c2[nH]c[nH+]c2n1.Nc1nc(N)c2[nH]c[nH+]c2n1.O.O.O.O.O.O.O.O=C([O-])Cc1ccccc1C(=O)[O-]
InChIInChI=1S/C9H8O4.2C5H6N6.7H2O/c10-8(11)5-6-3-1-2-4-7(6)9(12)13;2*6-3-2-4(9-1-8-2)11-5(7)10-3;;;;;;;/h1-4H,5H2,(H,10,11)(H,12,13);2*1H,(H5,6,7,8,9,10,11);7*1H2
InChIKeyYHXZLQKMQRCFBT-UHFFFAOYSA-N
XLogP-9.56
TPSA516.26 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.55
LogP ≤ 5-9.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxylatomethyl)benzoate;bis(7H-purin-9-ium-2,6-diamine);heptahydrate?
The IUPAC name of 2-(carboxylatomethyl)benzoate;bis(7H-purin-9-ium-2,6-diamine);heptahydrate (CID 139060993) is 2-(carboxylatomethyl)benzoate;bis(7H-purin-9-ium-2,6-diamine);heptahydrate.
What is the SMILES notation for 2-(carboxylatomethyl)benzoate;bis(7H-purin-9-ium-2,6-diamine);heptahydrate?
The canonical SMILES for 2-(carboxylatomethyl)benzoate;bis(7H-purin-9-ium-2,6-diamine);heptahydrate is Nc1nc(N)c2[nH]c[nH+]c2n1.Nc1nc(N)c2[nH]c[nH+]c2n1.O.O.O.O.O.O.O.O=C([O-])Cc1ccccc1C(=O)[O-].
What is the InChIKey of 2-(carboxylatomethyl)benzoate;bis(7H-purin-9-ium-2,6-diamine);heptahydrate?
The InChIKey is YHXZLQKMQRCFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.2C5H6N6.7H2O/c10-8(11)5-6-3-1-2-4-7(6)9(12)13;2*6-3-2-4(9-1-8-2)11-5(7)10-3;;;;;;;/h1-4H,5H2,(H,10,11)(H,12,13);2*1H,(H5,6,7,8,9,10,11);7*1H2.
What are the key properties of 2-(carboxylatomethyl)benzoate;bis(7H-purin-9-ium-2,6-diamine);heptahydrate?
2-(carboxylatomethyl)benzoate;bis(7H-purin-9-ium-2,6-diamine);heptahydrate has a molecular weight of 606.55 g/mol, XLogP of -9.56, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxylatomethyl)benzoate;bis(7H-purin-9-ium-2,6-diamine);heptahydrate is sourced from PubChem (CID 139060993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).