[2-[(2R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C15H24N5O13P3 — CID 145255686

IUPAC[2-[(2R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCO[C@@H]1C[C@@H](CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(C(N)=O)c2c(N)nc(C)nc21
InChIInChI=1S/C15H24N5O13P3/c1-7-18-12(16)11-9(13(17)21)6-20(14(11)19-7)15-10(29-2)5-8(31-15)3-4-30-35(25,26)33-36(27,28)32-34(22,23)24/h6,8,10,15H,3-5H2,1-2H3,(H2,17,21)(H,25,26)(H,27,28)(H2,16,18,19)(H2,22,23,24)/t8-,10-,15-/m1/s1
InChIKeyQWTPWYAPPHVREM-FFTROKDMSA-N
MW575.30 g/mol
LogP0.46
Rot. Bonds11

About [2-[(2R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[2-[(2R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 145255686) has the molecular formula C15H24N5O13P3 and a molecular weight of 575.30 g/mol. Its IUPAC name is [2-[(2R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[2-[(2R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID145255686
Molecular FormulaC15H24N5O13P3
Molecular Weight575.30 g/mol
Exact Mass575.06
IUPAC Name[2-[(2R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCO[C@@H]1C[C@@H](CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(C(N)=O)c2c(N)nc(C)nc21
InChIInChI=1S/C15H24N5O13P3/c1-7-18-12(16)11-9(13(17)21)6-20(14(11)19-7)15-10(29-2)5-8(31-15)3-4-30-35(25,26)33-36(27,28)32-34(22,23)24/h6,8,10,15H,3-5H2,1-2H3,(H2,17,21)(H,25,26)(H,27,28)(H2,16,18,19)(H2,22,23,24)/t8-,10-,15-/m1/s1
InChIKeyQWTPWYAPPHVREM-FFTROKDMSA-N
XLogP0.46
TPSA278.10 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500575.30
LogP ≤ 50.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
CID 126578512
[(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid
CID 126561959
4-amino-7-[(2R,3R,4S,5S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126578511
4-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126561931
4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126562816
acetylene;4-amino-7-[3-(aminomethyl)cyclopentyl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;methanol
CID 142548626
[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-[[4-amino-7-[(2R,3R,4S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]oxy-3-hydroxyoxolan-2-yl]oxymethylphosphonic acid
CID 126564500
propan-2-yl (2S)-2-[[[(1R,2R,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 162423587
2-[carboxymethyl-[2-[carboxymethyl-[2-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 57125861
[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 126561949
4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N,2-trimethylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126585939
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxymethyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126578503

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [2-[(2R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 145255686) is [2-[(2R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [2-[(2R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [2-[(2R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CO[C@@H]1C[C@@H](CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cc(C(N)=O)c2c(N)nc(C)nc21.
What is the InChIKey of [2-[(2R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is QWTPWYAPPHVREM-FFTROKDMSA-N. The full InChI is InChI=1S/C15H24N5O13P3/c1-7-18-12(16)11-9(13(17)21)6-20(14(11)19-7)15-10(29-2)5-8(31-15)3-4-30-35(25,26)33-36(27,28)32-34(22,23)24/h6,8,10,15H,3-5H2,1-2H3,(H2,17,21)(H,25,26)(H,27,28)(H2,16,18,19)(H2,22,23,24)/t8-,10-,15-/m1/s1.
What are the key properties of [2-[(2R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[2-[(2R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 575.30 g/mol, XLogP of 0.46, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 145255686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).