[[(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

C15H20N5O14P3 — CID 46186265

IUPAC[[(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
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(-c2ncco2)c2c(N)ncnc21
InChIInChI=1S/C15H20N5O14P3/c1-15(22)10(21)8(5-31-36(26,27)34-37(28,29)33-35(23,24)25)32-14(15)20-4-7(13-17-2-3-30-13)9-11(16)18-6-19-12(9)20/h2-4,6,8,10,14,21-22H,5H2,1H3,(H,26,27)(H,28,29)(H2,16,18,19)(H2,23,24,25)/t8-,10-,14-,15-/m1/s1
InChIKeyAEPINTXRLQKNJJ-FTTKWNSESA-N
MW587.27 g/mol
LogP0.02
Rot. Bonds9

About [[(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

[[(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 (PubChem CID 46186265) has the molecular formula C15H20N5O14P3 and a molecular weight of 587.27 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID46186265
Molecular FormulaC15H20N5O14P3
Molecular Weight587.27 g/mol
Exact Mass587.02
IUPAC Name[[(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
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(-c2ncco2)c2c(N)ncnc21
InChIInChI=1S/C15H20N5O14P3/c1-15(22)10(21)8(5-31-36(26,27)34-37(28,29)33-35(23,24)25)32-14(15)20-4-7(13-17-2-3-30-13)9-11(16)18-6-19-12(9)20/h2-4,6,8,10,14,21-22H,5H2,1H3,(H,26,27)(H,28,29)(H2,16,18,19)(H2,23,24,25)/t8-,10-,14-,15-/m1/s1
InChIKeyAEPINTXRLQKNJJ-FTTKWNSESA-N
XLogP0.02
TPSA292.27 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.27
LogP ≤ 50.02
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-(1,3-oxazol-2-yl)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

[[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-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 91063794
[[(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
[(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
[(4R)-5-[4-amino-5-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 58763893

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(-c2ncco2)c2c(N)ncnc21.
What is the InChIKey of [[(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?
The InChIKey is AEPINTXRLQKNJJ-FTTKWNSESA-N. The full InChI is InChI=1S/C15H20N5O14P3/c1-15(22)10(21)8(5-31-36(26,27)34-37(28,29)33-35(23,24)25)32-14(15)20-4-7(13-17-2-3-30-13)9-11(16)18-6-19-12(9)20/h2-4,6,8,10,14,21-22H,5H2,1H3,(H,26,27)(H,28,29)(H2,16,18,19)(H2,23,24,25)/t8-,10-,14-,15-/m1/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 587.27 g/mol, XLogP of 0.02, 9 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-(1,3-oxazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 46186265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).