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

C13H23N5O8P2 — CID 135566948

IUPAC2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
SMILESO=c1[nH]cnc2c1ncn2CCN(CCOCCP(=O)(O)O)CCP(=O)(O)O
InChIInChI=1S/C13H23N5O8P2/c19-13-11-12(14-9-15-13)18(10-16-11)2-1-17(4-7-27(20,21)22)3-5-26-6-8-28(23,24)25/h9-10H,1-8H2,(H,14,15,19)(H2,20,21,22)(H2,23,24,25)
InChIKeyCPIOJYPMKSUOAQ-UHFFFAOYSA-N
MW439.30 g/mol
LogP-1.21
Rot. Bonds12

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

2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid (PubChem CID 135566948) has the molecular formula C13H23N5O8P2 and a molecular weight of 439.30 g/mol. Its IUPAC name is 2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
PubChem CID135566948
Molecular FormulaC13H23N5O8P2
Molecular Weight439.30 g/mol
Exact Mass439.10
IUPAC Name2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
SMILESO=c1[nH]cnc2c1ncn2CCN(CCOCCP(=O)(O)O)CCP(=O)(O)O
InChIInChI=1S/C13H23N5O8P2/c19-13-11-12(14-9-15-13)18(10-16-11)2-1-17(4-7-27(20,21)22)3-5-26-6-8-28(23,24)25/h9-10H,1-8H2,(H,14,15,19)(H2,20,21,22)(H2,23,24,25)
InChIKeyCPIOJYPMKSUOAQ-UHFFFAOYSA-N
XLogP-1.21
TPSA191.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 5-1.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethoxymethylphosphonic acid
CID 135566949
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
CID 135566946
2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid
CID 136997449
2-[2-(6-oxo-1H-purin-9-yl)ethylsulfanyl]ethylphosphonic acid
CID 155510977
2-[2-(6-oxo-1H-purin-9-yl)ethylsulfonyl]ethylphosphonic acid
CID 155549066
[4-[2-(6-oxo-1H-purin-9-yl)ethoxy]phenyl]phosphonic acid
CID 135936877
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
3-(6-oxo-1H-purin-9-yl)propanoic acid
CID 135454002
9-(2-chloroethyl)-1H-purin-6-one
CID 135408661
4-(6-oxo-1H-purin-9-yl)butylboronic acid
CID 135499551
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
9-ethyl-1H-purin-6-one
CID 135421831

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid?
The IUPAC name of 2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid (CID 135566948) is 2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid.
What is the SMILES notation for 2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid?
The canonical SMILES for 2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid is O=c1[nH]cnc2c1ncn2CCN(CCOCCP(=O)(O)O)CCP(=O)(O)O.
What is the InChIKey of 2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid?
The InChIKey is CPIOJYPMKSUOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O8P2/c19-13-11-12(14-9-15-13)18(10-16-11)2-1-17(4-7-27(20,21)22)3-5-26-6-8-28(23,24)25/h9-10H,1-8H2,(H,14,15,19)(H2,20,21,22)(H2,23,24,25).
What are the key properties of 2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid?
2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid has a molecular weight of 439.30 g/mol, XLogP of -1.21, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid is sourced from PubChem (CID 135566948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).