[[(2R,3R,4R,5R)-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

C15H21N6O13P3 — CID 46186267

IUPAC[[(2R,3R,4R,5R)-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
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(-c2ccn[nH]2)c2c(N)ncnc21
InChIInChI=1S/C15H21N6O13P3/c1-15(23)11(22)9(5-31-36(27,28)34-37(29,30)33-35(24,25)26)32-14(15)21-4-7(8-2-3-19-20-8)10-12(16)17-6-18-13(10)21/h2-4,6,9,11,14,22-23H,5H2,1H3,(H,19,20)(H,27,28)(H,29,30)(H2,16,17,18)(H2,24,25,26)/t9-,11-,14-,15-/m1/s1
InChIKeyQBIHFKIFLHGTEO-NZQZLILVSA-N
MW586.28 g/mol
LogP-0.24
Rot. Bonds9

About [[(2R,3R,4R,5R)-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

[[(2R,3R,4R,5R)-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 (PubChem CID 46186267) has the molecular formula C15H21N6O13P3 and a molecular weight of 586.28 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-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.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-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
PubChem CID46186267
Molecular FormulaC15H21N6O13P3
Molecular Weight586.28 g/mol
Exact Mass586.04
IUPAC Name[[(2R,3R,4R,5R)-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
SMILESC[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(-c2ccn[nH]2)c2c(N)ncnc21
InChIInChI=1S/C15H21N6O13P3/c1-15(23)11(22)9(5-31-36(27,28)34-37(29,30)33-35(24,25)26)32-14(15)21-4-7(8-2-3-19-20-8)10-12(16)17-6-18-13(10)21/h2-4,6,9,11,14,22-23H,5H2,1H3,(H,19,20)(H,27,28)(H,29,30)(H2,16,17,18)(H2,24,25,26)/t9-,11-,14-,15-/m1/s1
InChIKeyQBIHFKIFLHGTEO-NZQZLILVSA-N
XLogP-0.24
TPSA294.92 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.28
LogP ≤ 5-0.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4R,5R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-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?
The IUPAC name of [[(2R,3R,4R,5R)-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 46186267) is [[(2R,3R,4R,5R)-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.
What is the SMILES notation for [[(2R,3R,4R,5R)-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?
The canonical SMILES for [[(2R,3R,4R,5R)-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 is C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(-c2ccn[nH]2)c2c(N)ncnc21.
What is the InChIKey of [[(2R,3R,4R,5R)-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?
The InChIKey is QBIHFKIFLHGTEO-NZQZLILVSA-N. The full InChI is InChI=1S/C15H21N6O13P3/c1-15(23)11(22)9(5-31-36(27,28)34-37(29,30)33-35(24,25)26)32-14(15)21-4-7(8-2-3-19-20-8)10-12(16)17-6-18-13(10)21/h2-4,6,9,11,14,22-23H,5H2,1H3,(H,19,20)(H,27,28)(H,29,30)(H2,16,17,18)(H2,24,25,26)/t9-,11-,14-,15-/m1/s1.
What are the key properties of [[(2R,3R,4R,5R)-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?
[[(2R,3R,4R,5R)-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 has a molecular weight of 586.28 g/mol, XLogP of -0.24, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-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 is sourced from PubChem (CID 46186267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).