[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] acetate

C19H25Cl2N4O8P — CID 142587075

IUPAC[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] acetate
SMILESCCOP(=O)(CC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O)OCC
InChIInChI=1S/C19H25Cl2N4O8P/c1-5-29-34(28,30-6-2)8-7-13-14(31-10(3)26)15(32-11(4)27)18(33-13)25-17-12(9-22-25)16(20)23-19(21)24-17/h9,13-15,18H,5-8H2,1-4H3/t13-,14-,15-,18-/m1/s1
InChIKeyVXQZSWDMFXGUAU-ATNYBXOESA-N
MW539.31 g/mol
LogP3.55
Rot. Bonds10

About [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] acetate

[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] acetate (PubChem CID 142587075) has the molecular formula C19H25Cl2N4O8P and a molecular weight of 539.31 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] acetate
PubChem CID142587075
Molecular FormulaC19H25Cl2N4O8P
Molecular Weight539.31 g/mol
Exact Mass538.08
IUPAC Name[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] acetate
SMILESCCOP(=O)(CC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O)OCC
InChIInChI=1S/C19H25Cl2N4O8P/c1-5-29-34(28,30-6-2)8-7-13-14(31-10(3)26)15(32-11(4)27)18(33-13)25-17-12(9-22-25)16(20)23-19(21)24-17/h9,13-15,18H,5-8H2,1-4H3/t13-,14-,15-,18-/m1/s1
InChIKeyVXQZSWDMFXGUAU-ATNYBXOESA-N
XLogP3.55
TPSA140.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] acetate (CID 142587075) is [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] acetate is CCOP(=O)(CC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O)OCC.
What is the InChIKey of [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] acetate?
The InChIKey is VXQZSWDMFXGUAU-ATNYBXOESA-N. The full InChI is InChI=1S/C19H25Cl2N4O8P/c1-5-29-34(28,30-6-2)8-7-13-14(31-10(3)26)15(32-11(4)27)18(33-13)25-17-12(9-22-25)16(20)23-19(21)24-17/h9,13-15,18H,5-8H2,1-4H3/t13-,14-,15-,18-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] acetate?
[(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] acetate has a molecular weight of 539.31 g/mol, XLogP of 3.55, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-4-acetyloxy-5-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 142587075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).