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

C32H40N5O16P — CID 70674611

IUPAC9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;bis(2-hydroxybutanedioic acid)
SMILESCCOc1ccccc1OP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1OCC.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C24H28N5O6P.2C4H6O5/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;2*5-2(4(8)9)1-3(6)7/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H2,25,26,27);2*2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyCZDGNAAPJVMTAP-UHFFFAOYSA-N
MW781.66 g/mol
LogP2.34
Rot. Bonds19

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

9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;bis(2-hydroxybutanedioic acid) (PubChem CID 70674611) has the molecular formula C32H40N5O16P and a molecular weight of 781.66 g/mol. Its IUPAC name is 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;bis(2-hydroxybutanedioic acid).

Molecular Properties

Compound Name9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;bis(2-hydroxybutanedioic acid)
PubChem CID70674611
Molecular FormulaC32H40N5O16P
Molecular Weight781.66 g/mol
Exact Mass781.22
IUPAC Name9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;bis(2-hydroxybutanedioic acid)
SMILESCCOc1ccccc1OP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1OCC.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C24H28N5O6P.2C4H6O5/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;2*5-2(4(8)9)1-3(6)7/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H2,25,26,27);2*2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyCZDGNAAPJVMTAP-UHFFFAOYSA-N
XLogP2.34
TPSA322.50 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.66
LogP ≤ 52.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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;phosphoric acid
CID 70674498
9-[2-[[methoxy(phenoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 134309612
9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]purin-6-amine
CID 10389201
[[(2S)-2-amino-3-phenylpropanoyl]oxymethoxy-[2-(6-aminopurin-9-yl)ethoxymethyl]phosphoryl]oxymethyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 45265908
[2-(6-aminopurin-9-yl)ethoxymethyl-(phenylmethoxycarbonyloxymethoxy)phosphoryl]oxymethyl benzyl carbonate
CID 24779748
ethane;propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]acetate
CID 166551600
propan-2-yl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-phenoxyphosphoryl]amino]propanoate
CID 130441672
sodium;2-(6-aminopurin-9-yl)ethoxymethylphosphonic acid;hydride
CID 175088142
9-[5-[2-(diethoxyphosphorylmethyl)phenoxy]pentyl]purin-6-amine
CID 46186476
bis([2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate);decanedioic acid
CID 57381205
ethyl 2-[[2-(6-aminopurin-9-yl)ethoxymethyl-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl]amino]-2-methylpropanoate
CID 24905665
9-[2-[[decoxy(methoxy)phosphoryl]methoxy]ethyl]purin-6-amine
CID 142409966

Frequently Asked Questions

What is the IUPAC name of 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;bis(2-hydroxybutanedioic acid)?
The IUPAC name of 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;bis(2-hydroxybutanedioic acid) (CID 70674611) is 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;bis(2-hydroxybutanedioic acid).
What is the SMILES notation for 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;bis(2-hydroxybutanedioic acid)?
The canonical SMILES for 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;bis(2-hydroxybutanedioic acid) is CCOc1ccccc1OP(=O)(COCCn1cnc2c(N)ncnc21)Oc1ccccc1OCC.O=C(O)CC(O)C(=O)O.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;bis(2-hydroxybutanedioic acid)?
The InChIKey is CZDGNAAPJVMTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N5O6P.2C4H6O5/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;2*5-2(4(8)9)1-3(6)7/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H2,25,26,27);2*2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;bis(2-hydroxybutanedioic acid)?
9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;bis(2-hydroxybutanedioic acid) has a molecular weight of 781.66 g/mol, XLogP of 2.34, 19 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[bis(2-ethoxyphenoxy)phosphorylmethoxy]ethyl]purin-6-amine;bis(2-hydroxybutanedioic acid) is sourced from PubChem (CID 70674611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).