[[(2R,5R)-5-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H21FN7O12P3 — CID 167543684

IUPAC[[(2R,5R)-5-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@@](F)(N=[N+]=[N-])OC1C[C@H](Cn2ccc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C14H21FN7O12P3/c1-14(15,20-21-17)32-10-4-8(5-22-3-2-9-12(16)18-7-19-13(9)22)31-11(10)6-30-36(26,27)34-37(28,29)33-35(23,24)25/h2-3,7-8,10-11H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,16,18,19)(H2,23,24,25)/t8-,10?,11-,14-/m1/s1
InChIKeyCCGPQGHHVPGTPQ-LJCHNNMDSA-N
MW591.28 g/mol
LogP1.85
Rot. Bonds12

About [[(2R,5R)-5-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 167543684) has the molecular formula C14H21FN7O12P3 and a molecular weight of 591.28 g/mol. Its IUPAC name is [[(2R,5R)-5-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,5R)-5-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID167543684
Molecular FormulaC14H21FN7O12P3
Molecular Weight591.28 g/mol
Exact Mass591.04
IUPAC Name[[(2R,5R)-5-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@@](F)(N=[N+]=[N-])OC1C[C@H](Cn2ccc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C14H21FN7O12P3/c1-14(15,20-21-17)32-10-4-8(5-22-3-2-9-12(16)18-7-19-13(9)22)31-11(10)6-30-36(26,27)34-37(28,29)33-35(23,24)25/h2-3,7-8,10-11H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,16,18,19)(H2,23,24,25)/t8-,10?,11-,14-/m1/s1
InChIKeyCCGPQGHHVPGTPQ-LJCHNNMDSA-N
XLogP1.85
TPSA283.77 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.28
LogP ≤ 51.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2R,5R)-5-(6-aminopurin-9-yl)-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167702141
CID 167657546
CID 167657546
[[(2R,5R)-3-[(1R)-1-azido-1-fluoroethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 158611182
[[(2R,3S,5R)-5-[(6-aminopurin-9-yl)methyl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138660451
[[(2S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10164296
CID 158606608
CID 158606608
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate
CID 172874709
[[4-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 139423499
[[(2R,5R)-5-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165031981
[[(2S,4R,5R)-5-(6-amino-8-azidopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10098543
[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138702569
[[(2R,3S,5R)-5-(4-amino-5-nitropyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 101156092

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,5R)-5-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 167543684) is [[(2R,5R)-5-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,5R)-5-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,5R)-5-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@@](F)(N=[N+]=[N-])OC1C[C@H](Cn2ccc3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(2R,5R)-5-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is CCGPQGHHVPGTPQ-LJCHNNMDSA-N. The full InChI is InChI=1S/C14H21FN7O12P3/c1-14(15,20-21-17)32-10-4-8(5-22-3-2-9-12(16)18-7-19-13(9)22)31-11(10)6-30-36(26,27)34-37(28,29)33-35(23,24)25/h2-3,7-8,10-11H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,16,18,19)(H2,23,24,25)/t8-,10?,11-,14-/m1/s1.
What are the key properties of [[(2R,5R)-5-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,5R)-5-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 591.28 g/mol, XLogP of 1.85, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-[(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)methyl]-3-[(1R)-1-azido-1-fluoroethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 167543684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).