[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

C12H17ClN4O12P3- — CID 154732909

IUPAC[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILESC[C@@]1(Cl)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C12H18ClN4O12P3/c1-12(13)8(18)7(4-26-31(22,23)29-32(24,25)28-30(19,20)21)27-11(12)17-3-2-6-9(14)15-5-16-10(6)17/h2-3,5,7-8,11,18H,4H2,1H3,(H,22,23)(H,24,25)(H2,14,15,16)(H2,19,20,21)/p-1/t7-,8-,11-,12-/m1/s1
InChIKeyJUEKVMTWCLMYPT-GAJNKVMBSA-M
MW537.66 g/mol
LogP-0.02
Rot. Bonds8

About [[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (PubChem CID 154732909) has the molecular formula C12H17ClN4O12P3- and a molecular weight of 537.66 g/mol. Its IUPAC name is [[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
PubChem CID154732909
Molecular FormulaC12H17ClN4O12P3-
Molecular Weight537.66 g/mol
Exact Mass536.97
IUPAC Name[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILESC[C@@]1(Cl)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C12H18ClN4O12P3/c1-12(13)8(18)7(4-26-31(22,23)29-32(24,25)28-30(19,20)21)27-11(12)17-3-2-6-9(14)15-5-16-10(6)17/h2-3,5,7-8,11,18H,4H2,1H3,(H,22,23)(H,24,25)(H2,14,15,16)(H2,19,20,21)/p-1/t7-,8-,11-,12-/m1/s1
InChIKeyJUEKVMTWCLMYPT-GAJNKVMBSA-M
XLogP-0.02
TPSA248.84 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[[[(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
[[(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,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 71199518
[[4-chloro-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123828584
[[(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
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methyloxolane-3,4-diol
CID 59645177
methyl 2-[[[(3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 143327162
[[(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,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 175676082
potassium [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 23696311
(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 126550319
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate
CID 175677559

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The IUPAC name of [[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate (CID 154732909) is [[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for [[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The canonical SMILES for [[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is C[C@@]1(Cl)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)O[C@H]1n1ccc2c(N)ncnc21.
What is the InChIKey of [[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
The InChIKey is JUEKVMTWCLMYPT-GAJNKVMBSA-M. The full InChI is InChI=1S/C12H18ClN4O12P3/c1-12(13)8(18)7(4-26-31(22,23)29-32(24,25)28-30(19,20)21)27-11(12)17-3-2-6-9(14)15-5-16-10(6)17/h2-3,5,7-8,11,18H,4H2,1H3,(H,22,23)(H,24,25)(H2,14,15,16)(H2,19,20,21)/p-1/t7-,8-,11-,12-/m1/s1.
What are the key properties of [[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate?
[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate has a molecular weight of 537.66 g/mol, XLogP of -0.02, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 154732909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).