[[(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

C14H18FN6O13P3 — CID 46183038

IUPAC[[(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
SMILESC[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(-c2ncon2)c2c(N)ncnc21
InChIInChI=1S/C14H18FN6O13P3/c1-14(15)9(22)7(3-31-36(26,27)34-37(28,29)33-35(23,24)25)32-13(14)21-2-6(11-19-5-30-20-11)8-10(16)17-4-18-12(8)21/h2,4-5,7,9,13,22H,3H2,1H3,(H,26,27)(H,28,29)(H2,16,17,18)(H2,23,24,25)/t7-,9-,13-,14-/m1/s1
InChIKeyGMPMEXVZIFVRGY-MVNCPAOLSA-N
MW590.25 g/mol
LogP0.39
Rot. Bonds9

About [[(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

[[(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 (PubChem CID 46183038) has the molecular formula C14H18FN6O13P3 and a molecular weight of 590.25 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID46183038
Molecular FormulaC14H18FN6O13P3
Molecular Weight590.25 g/mol
Exact Mass590.01
IUPAC Name[[(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
SMILESC[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(-c2ncon2)c2c(N)ncnc21
InChIInChI=1S/C14H18FN6O13P3/c1-14(15)9(22)7(3-31-36(26,27)34-37(28,29)33-35(23,24)25)32-13(14)21-2-6(11-19-5-30-20-11)8-10(16)17-4-18-12(8)21/h2,4-5,7,9,13,22H,3H2,1H3,(H,26,27)(H,28,29)(H2,16,17,18)(H2,23,24,25)/t7-,9-,13-,14-/m1/s1
InChIKeyGMPMEXVZIFVRGY-MVNCPAOLSA-N
XLogP0.39
TPSA284.93 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.25
LogP ≤ 50.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4R,5R)-5-[4-amino-5-(1,2,4-oxadiazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[[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,4R,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90339294
[(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
[[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
[[(2R,4S,5R)-5-(4-amino-5-cyclopenta-1,3-dien-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118282920
[[(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-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 147790216

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(-c2ncon2)c2c(N)ncnc21.
What is the InChIKey of [[(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?
The InChIKey is GMPMEXVZIFVRGY-MVNCPAOLSA-N. The full InChI is InChI=1S/C14H18FN6O13P3/c1-14(15)9(22)7(3-31-36(26,27)34-37(28,29)33-35(23,24)25)32-13(14)21-2-6(11-19-5-30-20-11)8-10(16)17-4-18-12(8)21/h2,4-5,7,9,13,22H,3H2,1H3,(H,26,27)(H,28,29)(H2,16,17,18)(H2,23,24,25)/t7-,9-,13-,14-/m1/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 590.25 g/mol, XLogP of 0.39, 9 rotatable bonds, 6 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-(1,2,4-oxadiazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 46183038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).