methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate

C19H22FN7O6 — CID 175100761

IUPACmethyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@H](n2c(=O)n(Cc3ccn(C)n3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C19H22FN7O6/c1-9(28)32-15-14(20)12(6-13(29)31-3)33-17(15)27-16-11(7-22-18(21)23-16)26(19(27)30)8-10-4-5-25(2)24-10/h4-5,7,12,14-15,17H,6,8H2,1-3H3,(H2,21,22,23)/t12-,14-,15-,17-/m1/s1
InChIKeyXCJYXUDGWNKXHU-DNNBLBMLSA-N
MW463.43 g/mol
LogP-0.31
Rot. Bonds6

About methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate

methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate (PubChem CID 175100761) has the molecular formula C19H22FN7O6 and a molecular weight of 463.43 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate
PubChem CID175100761
Molecular FormulaC19H22FN7O6
Molecular Weight463.43 g/mol
Exact Mass463.16
IUPAC Namemethyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@@H](n2c(=O)n(Cc3ccn(C)n3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F
InChIInChI=1S/C19H22FN7O6/c1-9(28)32-15-14(20)12(6-13(29)31-3)33-17(15)27-16-11(7-22-18(21)23-16)26(19(27)30)8-10-4-5-25(2)24-10/h4-5,7,12,14-15,17H,6,8H2,1-3H3,(H2,21,22,23)/t12-,14-,15-,17-/m1/s1
InChIKeyXCJYXUDGWNKXHU-DNNBLBMLSA-N
XLogP-0.31
TPSA158.38 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate (CID 175100761) is methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate is COC(=O)C[C@H]1O[C@@H](n2c(=O)n(Cc3ccn(C)n3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@@H]1F.
What is the InChIKey of methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate?
The InChIKey is XCJYXUDGWNKXHU-DNNBLBMLSA-N. The full InChI is InChI=1S/C19H22FN7O6/c1-9(28)32-15-14(20)12(6-13(29)31-3)33-17(15)27-16-11(7-22-18(21)23-16)26(19(27)30)8-10-4-5-25(2)24-10/h4-5,7,12,14-15,17H,6,8H2,1-3H3,(H2,21,22,23)/t12-,14-,15-,17-/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate?
methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate has a molecular weight of 463.43 g/mol, XLogP of -0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate is sourced from PubChem (CID 175100761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).