9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid

C24H31N5O10P2 — CID 70674498

IUPAC9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid
SMILESCCOc1ccccc1OP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1OCC.O=P(O)(O)O
InChIInChI=1S/C24H28N5O6P.H3O4P/c1-3-32-18-9-5-7-11-20(18)34-36(30,35-21-12-8-6-10-19(21)33-4-2)17-31-14-13-29-16-28-22-23(25)26-15-27-24(22)29;1-5(2,3)4/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H2,25,26,27);(H3,1,2,3,4)
InChIKeyGEUVQLYXGMKWDP-UHFFFAOYSA-N
MW611.49 g/mol
LogP3.60
Rot. Bonds13

About 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid

9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid (PubChem CID 70674498) has the molecular formula C24H31N5O10P2 and a molecular weight of 611.49 g/mol. Its IUPAC name is 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid.

Molecular Properties

Compound Name9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid
PubChem CID70674498
Molecular FormulaC24H31N5O10P2
Molecular Weight611.49 g/mol
Exact Mass611.15
IUPAC Name9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid
SMILESCCOc1ccccc1OP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1OCC.O=P(O)(O)O
InChIInChI=1S/C24H28N5O6P.H3O4P/c1-3-32-18-9-5-7-11-20(18)34-36(30,35-21-12-8-6-10-19(21)33-4-2)17-31-14-13-29-16-28-22-23(25)26-15-27-24(22)29;1-5(2,3)4/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H2,25,26,27);(H3,1,2,3,4)
InChIKeyGEUVQLYXGMKWDP-UHFFFAOYSA-N
XLogP3.60
TPSA210.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.49
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;bis(2-hydroxybutanedioic acid)
CID 70674611
9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 134309612
9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
9-[2-(dihydroxyphosphinothioylmethoxy)ethyl]purin-6-amine
CID 54577179
[2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate
CID 24779748
2-[2-(6-aminopurin-9-yl)ethoxy]ethylphosphonic acid
CID 513622
[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 22027841
9-[2-[[decoxy(methoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 142409966
[[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 45265908
9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine
CID 46186476
9-[2-[bis(2,3-dihydro-1,4-benzodioxin-6-yloxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 86291341

Frequently Asked Questions

What is the IUPAC name of 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid?
The IUPAC name of 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid (CID 70674498) is 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid.
What is the SMILES notation for 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid?
The canonical SMILES for 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid is CCOc1ccccc1OP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1OCC.O=P(O)(O)O.
What is the InChIKey of 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid?
The InChIKey is GEUVQLYXGMKWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N5O6P.H3O4P/c1-3-32-18-9-5-7-11-20(18)34-36(30,35-21-12-8-6-10-19(21)33-4-2)17-31-14-13-29-16-28-22-23(25)26-15-27-24(22)29;1-5(2,3)4/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H2,25,26,27);(H3,1,2,3,4).
What are the key properties of 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid?
9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid has a molecular weight of 611.49 g/mol, XLogP of 3.60, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;phosphoric acid is sourced from PubChem (CID 70674498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).