2-[2-[bis(2-phosphonoethyl)amino]ethyl-[2-(6-oxo-1H-purin-9-yl)ethyl]amino]ethylphosphonic acid

C15H29N6O10P3 — CID 135566954

IUPAC2-[2-[bis(2-phosphonoethyl)amino]ethyl-[2-(6-oxo-1H-purin-9-yl)ethyl]amino]ethylphosphonic acid
SMILESO=c1[nH]cnc2c1ncn2CCN(CCN(CCP(=O)(O)O)CCP(=O)(O)O)CCP(=O)(O)O
InChIInChI=1S/C15H29N6O10P3/c22-15-13-14(16-11-17-15)21(12-18-13)4-3-19(5-8-32(23,24)25)1-2-20(6-9-33(26,27)28)7-10-34(29,30)31/h11-12H,1-10H2,(H,16,17,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)
InChIKeyJHLUHXHQASLZGD-UHFFFAOYSA-N
MW546.35 g/mol
LogP-1.74
Rot. Bonds15

About 2-[2-[bis(2-phosphonoethyl)amino]ethyl-[2-(6-oxo-1H-purin-9-yl)ethyl]amino]ethylphosphonic acid

2-[2-[bis(2-phosphonoethyl)amino]ethyl-[2-(6-oxo-1H-purin-9-yl)ethyl]amino]ethylphosphonic acid (PubChem CID 135566954) has the molecular formula C15H29N6O10P3 and a molecular weight of 546.35 g/mol. Its IUPAC name is 2-[2-[bis(2-phosphonoethyl)amino]ethyl-[2-(6-oxo-1H-purin-9-yl)ethyl]amino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-[bis(2-phosphonoethyl)amino]ethyl-[2-(6-oxo-1H-purin-9-yl)ethyl]amino]ethylphosphonic acid
PubChem CID135566954
Molecular FormulaC15H29N6O10P3
Molecular Weight546.35 g/mol
Exact Mass546.12
IUPAC Name2-[2-[bis(2-phosphonoethyl)amino]ethyl-[2-(6-oxo-1H-purin-9-yl)ethyl]amino]ethylphosphonic acid
SMILESO=c1[nH]cnc2c1ncn2CCN(CCN(CCP(=O)(O)O)CCP(=O)(O)O)CCP(=O)(O)O
InChIInChI=1S/C15H29N6O10P3/c22-15-13-14(16-11-17-15)21(12-18-13)4-3-19(5-8-32(23,24)25)1-2-20(6-9-33(26,27)28)7-10-34(29,30)31/h11-12H,1-10H2,(H,16,17,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)
InChIKeyJHLUHXHQASLZGD-UHFFFAOYSA-N
XLogP-1.74
TPSA242.64 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.35
LogP ≤ 5-1.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(2-phosphonoethyl)amino]ethyl-[2-(6-oxo-1H-purin-9-yl)ethyl]amino]ethylphosphonic acid?
The IUPAC name of 2-[2-[bis(2-phosphonoethyl)amino]ethyl-[2-(6-oxo-1H-purin-9-yl)ethyl]amino]ethylphosphonic acid (CID 135566954) is 2-[2-[bis(2-phosphonoethyl)amino]ethyl-[2-(6-oxo-1H-purin-9-yl)ethyl]amino]ethylphosphonic acid.
What is the SMILES notation for 2-[2-[bis(2-phosphonoethyl)amino]ethyl-[2-(6-oxo-1H-purin-9-yl)ethyl]amino]ethylphosphonic acid?
The canonical SMILES for 2-[2-[bis(2-phosphonoethyl)amino]ethyl-[2-(6-oxo-1H-purin-9-yl)ethyl]amino]ethylphosphonic acid is O=c1[nH]cnc2c1ncn2CCN(CCN(CCP(=O)(O)O)CCP(=O)(O)O)CCP(=O)(O)O.
What is the InChIKey of 2-[2-[bis(2-phosphonoethyl)amino]ethyl-[2-(6-oxo-1H-purin-9-yl)ethyl]amino]ethylphosphonic acid?
The InChIKey is JHLUHXHQASLZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N6O10P3/c22-15-13-14(16-11-17-15)21(12-18-13)4-3-19(5-8-32(23,24)25)1-2-20(6-9-33(26,27)28)7-10-34(29,30)31/h11-12H,1-10H2,(H,16,17,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31).
What are the key properties of 2-[2-[bis(2-phosphonoethyl)amino]ethyl-[2-(6-oxo-1H-purin-9-yl)ethyl]amino]ethylphosphonic acid?
2-[2-[bis(2-phosphonoethyl)amino]ethyl-[2-(6-oxo-1H-purin-9-yl)ethyl]amino]ethylphosphonic acid has a molecular weight of 546.35 g/mol, XLogP of -1.74, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(2-phosphonoethyl)amino]ethyl-[2-(6-oxo-1H-purin-9-yl)ethyl]amino]ethylphosphonic acid is sourced from PubChem (CID 135566954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).