[[(2R,3R,4R,5R)-5-[4-amino-5-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C19H25N4O15P3S — CID 66561512

IUPAC[[(2R,3R,4R,5R)-5-[4-amino-5-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(-c2cccc(S(C)(=O)=O)c2)c2c(N)ncnc21
InChIInChI=1S/C19H25N4O15P3S/c1-19(25)15(24)13(8-35-40(29,30)38-41(31,32)37-39(26,27)28)36-18(19)23-7-12(14-16(20)21-9-22-17(14)23)10-4-3-5-11(6-10)42(2,33)34/h3-7,9,13,15,18,24-25H,8H2,1-2H3,(H,29,30)(H,31,32)(H2,20,21,22)(H2,26,27,28)/t13-,15-,18-,19-/m1/s1
InChIKeyIKGHHTNYFGBUOQ-SVYNMNNPSA-N
MW674.41 g/mol
LogP0.44
Rot. Bonds10

About [[(2R,3R,4R,5R)-5-[4-amino-5-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-5-[4-amino-5-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 66561512) has the molecular formula C19H25N4O15P3S and a molecular weight of 674.41 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-[4-amino-5-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-5-[4-amino-5-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID66561512
Molecular FormulaC19H25N4O15P3S
Molecular Weight674.41 g/mol
Exact Mass674.02
IUPAC Name[[(2R,3R,4R,5R)-5-[4-amino-5-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(-c2cccc(S(C)(=O)=O)c2)c2c(N)ncnc21
InChIInChI=1S/C19H25N4O15P3S/c1-19(25)15(24)13(8-35-40(29,30)38-41(31,32)37-39(26,27)28)36-18(19)23-7-12(14-16(20)21-9-22-17(14)23)10-4-3-5-11(6-10)42(2,33)34/h3-7,9,13,15,18,24-25H,8H2,1-2H3,(H,29,30)(H,31,32)(H2,20,21,22)(H2,26,27,28)/t13-,15-,18-,19-/m1/s1
InChIKeyIKGHHTNYFGBUOQ-SVYNMNNPSA-N
XLogP0.44
TPSA300.38 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.41
LogP ≤ 50.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4R,5R)-5-[4-amino-5-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3R,4R,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46186265
[[(2R,3R,4R,5R)-5-(4-amino-5-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 91063794
[[5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 75166418
[(2R,3R,4R,5R)-5-[4-amino-5-(2-methoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87846970
[(2R,3R,4R,5R)-5-[4-amino-5-(3-hydrazinyl-3-oxoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 11214589
2-[4-amino-7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynylcarbamic acid
CID 87924055
[[(2R,3R,4R,5R)-5-[4-amino-5-(1,2,4-oxadiazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46183038
[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-(9,11,13,15-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,10(17),11,13-heptaen-15-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 25235379
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 172642510
[(2R,3R,4R,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 69196961
[(4R)-5-[4-amino-5-(hydroxyiminomethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 58763908
[[5-[4-amino-5-(furan-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 75292986

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-[4-amino-5-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5R)-5-[4-amino-5-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 66561512) is [[(2R,3R,4R,5R)-5-[4-amino-5-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5R)-5-[4-amino-5-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5R)-5-[4-amino-5-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(-c2cccc(S(C)(=O)=O)c2)c2c(N)ncnc21.
What is the InChIKey of [[(2R,3R,4R,5R)-5-[4-amino-5-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is IKGHHTNYFGBUOQ-SVYNMNNPSA-N. The full InChI is InChI=1S/C19H25N4O15P3S/c1-19(25)15(24)13(8-35-40(29,30)38-41(31,32)37-39(26,27)28)36-18(19)23-7-12(14-16(20)21-9-22-17(14)23)10-4-3-5-11(6-10)42(2,33)34/h3-7,9,13,15,18,24-25H,8H2,1-2H3,(H,29,30)(H,31,32)(H2,20,21,22)(H2,26,27,28)/t13-,15-,18-,19-/m1/s1.
What are the key properties of [[(2R,3R,4R,5R)-5-[4-amino-5-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R,5R)-5-[4-amino-5-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 674.41 g/mol, XLogP of 0.44, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-5-[4-amino-5-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 66561512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).