2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide

C19H18Cl2N6O4 — CID 90797631

IUPAC2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide
SMILESNC(=O)C[C@]12CO[C@@H]([C@H](n3cnc4c(NCc5cccc(Cl)c5)nc(Cl)nc43)O1)[C@@H]2O
InChIInChI=1S/C19H18Cl2N6O4/c20-10-3-1-2-9(4-10)6-23-15-12-16(26-18(21)25-15)27(8-24-12)17-13-14(29)19(31-17,7-30-13)5-11(22)28/h1-4,8,13-14,17,29H,5-7H2,(H2,22,28)(H,23,25,26)/t13-,14+,17-,19-/m1/s1
InChIKeyIROJICKCKXNDLI-QOIYZWAUSA-N
MW465.30 g/mol
LogP1.65
Rot. Bonds6

About 2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide

2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide (PubChem CID 90797631) has the molecular formula C19H18Cl2N6O4 and a molecular weight of 465.30 g/mol. Its IUPAC name is 2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide.

Molecular Properties

Compound Name2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide
PubChem CID90797631
Molecular FormulaC19H18Cl2N6O4
Molecular Weight465.30 g/mol
Exact Mass464.08
IUPAC Name2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide
SMILESNC(=O)C[C@]12CO[C@@H]([C@H](n3cnc4c(NCc5cccc(Cl)c5)nc(Cl)nc43)O1)[C@@H]2O
InChIInChI=1S/C19H18Cl2N6O4/c20-10-3-1-2-9(4-10)6-23-15-12-16(26-18(21)25-15)27(8-24-12)17-13-14(29)19(31-17,7-30-13)5-11(22)28/h1-4,8,13-14,17,29H,5-7H2,(H2,22,28)(H,23,25,26)/t13-,14+,17-,19-/m1/s1
InChIKeyIROJICKCKXNDLI-QOIYZWAUSA-N
XLogP1.65
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide with MolForge

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Related Compounds

2-[(1S,3R,4R,7S)-7-hydroxy-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide
CID 24997269
(1S,3R,4R,7S)-3-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 24997872
(2R,3S,4R)-2-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]thiolane-3,4-diol
CID 174006318
(2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-[(3-chlorophenyl)methyl]-3,4-dihydroxyoxolane-2-carboxamide
CID 44593259
(1S,3R,4R,7R)-1-(hydroxymethyl)-3-[6-[(3-iodophenyl)methylamino]purin-9-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 68558085
(4S)-2-[2-chloro-6-[(3-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 146365012
[(2R,3S,4S,5R)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]urea
CID 90800194
5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 56664357
3-[[[2-chloro-9-[(2R,3R,4S)-3,4-dihydroxythiolan-2-yl]purin-6-yl]amino]methyl]benzoic acid
CID 25002986
(2S,3S,4R,5R)-3-(carbamoylamino)-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
CID 11758072
(1S,3R,4S)-3-[6-[(3-bromophenyl)methylamino]purin-9-yl]-7-hydroxy-N-methyl-2,5-dioxabicyclo[2.2.1]heptane-1-carboxamide
CID 59229615
(2R,3S,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397953

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide?
The IUPAC name of 2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide (CID 90797631) is 2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide.
What is the SMILES notation for 2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide?
The canonical SMILES for 2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide is NC(=O)C[C@]12CO[C@@H]([C@H](n3cnc4c(NCc5cccc(Cl)c5)nc(Cl)nc43)O1)[C@@H]2O.
What is the InChIKey of 2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide?
The InChIKey is IROJICKCKXNDLI-QOIYZWAUSA-N. The full InChI is InChI=1S/C19H18Cl2N6O4/c20-10-3-1-2-9(4-10)6-23-15-12-16(26-18(21)25-15)27(8-24-12)17-13-14(29)19(31-17,7-30-13)5-11(22)28/h1-4,8,13-14,17,29H,5-7H2,(H2,22,28)(H,23,25,26)/t13-,14+,17-,19-/m1/s1.
What are the key properties of 2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide?
2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide has a molecular weight of 465.30 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,4R,7S)-3-[2-chloro-6-[(3-chlorophenyl)methylamino]purin-9-yl]-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]acetamide is sourced from PubChem (CID 90797631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).