[[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate

C15H19N7O10P2-2 — CID 162426556

IUPAC[[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate
SMILESCN1CN([C@@H]2O[C@@]3(COP(=O)([O-])OP(=O)([O-])n4ccnc4)CO[C@H]2C3O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C15H21N7O10P2/c1-20-7-22(11-8(20)12(24)19-14(16)18-11)13-9-10(23)15(31-13,4-29-9)5-30-34(27,28)32-33(25,26)21-3-2-17-6-21/h2-3,6,9-10,13,23H,4-5,7H2,1H3,(H,25,26)(H,27,28)(H3,16,18,19,24)/p-2/t9-,10?,13+,15+/m0/s1
InChIKeyCMNRFNHALVUIQE-VIWUEUTKSA-L
MW519.30 g/mol
LogP-2.86
Rot. Bonds7

About [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate

[[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate (PubChem CID 162426556) has the molecular formula C15H19N7O10P2-2 and a molecular weight of 519.30 g/mol. Its IUPAC name is [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate.

Molecular Properties

Compound Name[[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate
PubChem CID162426556
Molecular FormulaC15H19N7O10P2-2
Molecular Weight519.30 g/mol
Exact Mass519.07
IUPAC Name[[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate
SMILESCN1CN([C@@H]2O[C@@]3(COP(=O)([O-])OP(=O)([O-])n4ccnc4)CO[C@H]2C3O)c2nc(N)[nH]c(=O)c21
InChIInChI=1S/C15H21N7O10P2/c1-20-7-22(11-8(20)12(24)19-14(16)18-11)13-9-10(23)15(31-13,4-29-9)5-30-34(27,28)32-33(25,26)21-3-2-17-6-21/h2-3,6,9-10,13,23H,4-5,7H2,1H3,(H,25,26)(H,27,28)(H3,16,18,19,24)/p-2/t9-,10?,13+,15+/m0/s1
InChIKeyCMNRFNHALVUIQE-VIWUEUTKSA-L
XLogP-2.86
TPSA233.48 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.30
LogP ≤ 5-2.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate?
The IUPAC name of [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate (CID 162426556) is [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate.
What is the SMILES notation for [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate?
The canonical SMILES for [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate is CN1CN([C@@H]2O[C@@]3(COP(=O)([O-])OP(=O)([O-])n4ccnc4)CO[C@H]2C3O)c2nc(N)[nH]c(=O)c21.
What is the InChIKey of [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate?
The InChIKey is CMNRFNHALVUIQE-VIWUEUTKSA-L. The full InChI is InChI=1S/C15H21N7O10P2/c1-20-7-22(11-8(20)12(24)19-14(16)18-11)13-9-10(23)15(31-13,4-29-9)5-30-34(27,28)32-33(25,26)21-3-2-17-6-21/h2-3,6,9-10,13,23H,4-5,7H2,1H3,(H,25,26)(H,27,28)(H3,16,18,19,24)/p-2/t9-,10?,13+,15+/m0/s1.
What are the key properties of [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate?
[[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate has a molecular weight of 519.30 g/mol, XLogP of -2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,3R,4S)-3-(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate is sourced from PubChem (CID 162426556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).