[[(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

C12H21N6O13P3 — CID 91063794

IUPAC[[(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
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(NN)c2c(N)ncnc21
InChIInChI=1S/C12H21N6O13P3/c1-12(20)8(19)6(3-28-33(24,25)31-34(26,27)30-32(21,22)23)29-11(12)18-2-5(17-14)7-9(13)15-4-16-10(7)18/h2,4,6,8,11,17,19-20H,3,14H2,1H3,(H,24,25)(H,26,27)(H2,13,15,16)(H2,21,22,23)/t6-,8-,11-,12-/m1/s1
InChIKeyRCXOUURFMKOHDU-YUTYNTIBSA-N
MW550.25 g/mol
LogP-1.35
Rot. Bonds9

About [[(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

[[(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 (PubChem CID 91063794) has the molecular formula C12H21N6O13P3 and a molecular weight of 550.25 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID91063794
Molecular FormulaC12H21N6O13P3
Molecular Weight550.25 g/mol
Exact Mass550.04
IUPAC Name[[(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
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(NN)c2c(N)ncnc21
InChIInChI=1S/C12H21N6O13P3/c1-12(20)8(19)6(3-28-33(24,25)31-34(26,27)30-32(21,22)23)29-11(12)18-2-5(17-14)7-9(13)15-4-16-10(7)18/h2,4,6,8,11,17,19-20H,3,14H2,1H3,(H,24,25)(H,26,27)(H2,13,15,16)(H2,21,22,23)/t6-,8-,11-,12-/m1/s1
InChIKeyRCXOUURFMKOHDU-YUTYNTIBSA-N
XLogP-1.35
TPSA304.29 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.25
LogP ≤ 5-1.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(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
[[(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-(2-methoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87846970
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-(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-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 172642510
[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90307078
[[(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-(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-hydrazinylpyrrolo[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-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 91063794) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(NN)c2c(N)ncnc21.
What is the InChIKey of [[(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?
The InChIKey is RCXOUURFMKOHDU-YUTYNTIBSA-N. The full InChI is InChI=1S/C12H21N6O13P3/c1-12(20)8(19)6(3-28-33(24,25)31-34(26,27)30-32(21,22)23)29-11(12)18-2-5(17-14)7-9(13)15-4-16-10(7)18/h2,4,6,8,11,17,19-20H,3,14H2,1H3,(H,24,25)(H,26,27)(H2,13,15,16)(H2,21,22,23)/t6-,8-,11-,12-/m1/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 550.25 g/mol, XLogP of -1.35, 9 rotatable bonds, 9 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-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 91063794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).