4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)xanthen-9-yl]benzoate

C43H39N7O5 — CID 158198833

IUPAC4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)xanthen-9-yl]benzoate
SMILES[2H]C1([2H])N(c2ccc3c(-c4cc(C(=O)CCc5ccc(COc6nc(N)nc7nc[nH]c67)cc5)ccc4C(=O)[O-])c4ccc(=[N+]5C([2H])([2H])C([2H])([2H])C([2H])([2H])C5([2H])[2H])cc-4oc3c2)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C43H39N7O5/c44-43-47-40-39(45-25-46-40)41(48-43)54-24-27-7-5-26(6-8-27)9-16-35(51)28-10-13-31(42(52)53)34(21-28)38-32-14-11-29(49-17-1-2-18-49)22-36(32)55-37-23-30(12-15-33(37)38)50-19-3-4-20-50/h5-8,10-15,21-23,25H,1-4,9,16-20,24H2,(H3-,44,45,46,47,48,52,53)/i1D2,2D2,3D2,4D2,17D2,18D2,19D2,20D2
InChIKeyBBBGQKUXSQQNEF-RZOJJIMGSA-N
MW749.93 g/mol
LogP5.38
Rot. Bonds10

About 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)xanthen-9-yl]benzoate

4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)xanthen-9-yl]benzoate (PubChem CID 158198833) has the molecular formula C43H39N7O5 and a molecular weight of 749.93 g/mol. Its IUPAC name is 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)xanthen-9-yl]benzoate.

Molecular Properties

Compound Name4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)xanthen-9-yl]benzoate
PubChem CID158198833
Molecular FormulaC43H39N7O5
Molecular Weight749.93 g/mol
Exact Mass749.40
IUPAC Name4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)xanthen-9-yl]benzoate
SMILES[2H]C1([2H])N(c2ccc3c(-c4cc(C(=O)CCc5ccc(COc6nc(N)nc7nc[nH]c67)cc5)ccc4C(=O)[O-])c4ccc(=[N+]5C([2H])([2H])C([2H])([2H])C([2H])([2H])C5([2H])[2H])cc-4oc3c2)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C43H39N7O5/c44-43-47-40-39(45-25-46-40)41(48-43)54-24-27-7-5-26(6-8-27)9-16-35(51)28-10-13-31(42(52)53)34(21-28)38-32-14-11-29(49-17-1-2-18-49)22-36(32)55-37-23-30(12-15-33(37)38)50-19-3-4-20-50/h5-8,10-15,21-23,25H,1-4,9,16-20,24H2,(H3-,44,45,46,47,48,52,53)/i1D2,2D2,3D2,4D2,17D2,18D2,19D2,20D2
InChIKeyBBBGQKUXSQQNEF-RZOJJIMGSA-N
XLogP5.38
TPSA166.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.93
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[5,5-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-7-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)benzo[b][1]benzosilin-10-yl]benzoate
CID 157106743
2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)xanthen-9-yl]benzoate
CID 151007000
4-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 88901767
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-4-methylbenzoate
CID 140772598
2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate
CID 140772600
2-[3-[3-(carboxymethyl)azetidin-1-ium-1-ylidene]-6-[3-(carboxymethyl)azetidin-1-yl]xanthen-9-yl]benzoate
CID 140772601
2-[3-(3,3-difluoroazetidin-1-ium-1-ylidene)-6-(3,3-difluoroazetidin-1-yl)xanthen-9-yl]terephthalic acid
CID 126598712
2-[3-[3-(2-methoxy-2-oxoethyl)azetidin-1-ium-1-ylidene]-6-[3-(2-methoxy-2-oxoethyl)azetidin-1-yl]xanthen-9-yl]benzoate
CID 140772589
6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]hexan-3-one
CID 149184578
5-[3-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]propanoyl]-2-(3-imino-6-methylxanthen-9-yl)benzoic acid
CID 159118065
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-5-oxopentanamide
CID 91133793
4-[(2-amino-7H-purin-6-yl)oxymethyl]benzaldehyde
CID 10107108

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)xanthen-9-yl]benzoate?
The IUPAC name of 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)xanthen-9-yl]benzoate (CID 158198833) is 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)xanthen-9-yl]benzoate.
What is the SMILES notation for 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)xanthen-9-yl]benzoate?
The canonical SMILES for 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)xanthen-9-yl]benzoate is [2H]C1([2H])N(c2ccc3c(-c4cc(C(=O)CCc5ccc(COc6nc(N)nc7nc[nH]c67)cc5)ccc4C(=O)[O-])c4ccc(=[N+]5C([2H])([2H])C([2H])([2H])C([2H])([2H])C5([2H])[2H])cc-4oc3c2)C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)xanthen-9-yl]benzoate?
The InChIKey is BBBGQKUXSQQNEF-RZOJJIMGSA-N. The full InChI is InChI=1S/C43H39N7O5/c44-43-47-40-39(45-25-46-40)41(48-43)54-24-27-7-5-26(6-8-27)9-16-35(51)28-10-13-31(42(52)53)34(21-28)38-32-14-11-29(49-17-1-2-18-49)22-36(32)55-37-23-30(12-15-33(37)38)50-19-3-4-20-50/h5-8,10-15,21-23,25H,1-4,9,16-20,24H2,(H3-,44,45,46,47,48,52,53)/i1D2,2D2,3D2,4D2,17D2,18D2,19D2,20D2.
What are the key properties of 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)xanthen-9-yl]benzoate?
4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)xanthen-9-yl]benzoate has a molecular weight of 749.93 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]propanoyl]-2-[3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)xanthen-9-yl]benzoate is sourced from PubChem (CID 158198833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).